3-Phenyl-1-propanol, acetate

Formula: C₁₁H₁₄O₂
Molecular weight: 178.2277
IUPAC Standard InChI: InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
IUPAC Standard InChIKey: JRJGKUTZNBZHNK-UHFFFAOYSA-N
CAS Registry Number: 122-72-5
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: Benzenepropyl acetate; 1-Propanol, 3-phenyl-, acetate; γ-Phenylpropyl acetate; (3-Acetoxypropyl)benzene; Hydrocinnamyl acetate; 3-Acetoxy-1-phenylpropane; 3-Phenylpropyl acetate; Phenylpropyl acetate; 3-Phenyl-1-propyl acetate; 1-Acetoxy-3-phenylpropane; Benzenepropanol, 1-acetate; Benzenepropanol, acetate; NSC 404453; Acetic acid, 3-phenylpropyl ester
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Other data available:
- IR Spectrum
- Mass spectrum (electron ionization)
Data at other public NIST sites:
- Gas Phase Kinetics Database
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Phase change data

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Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity	Value	Units	Method	Reference	Comment
T_boil	500.	K	N/A	Rajyam and Murty, 1974	Uncertainty assigned by TRC = 4. K; TRC

Enthalpy of vaporization

Δ_vapH (kcal/mol)	Temperature (K)	Method	Reference	Comment
17.8	306.	A	Stephenson and Malanowski, 1987	Based on data from 293. to 333. K.; AC
13.6	402.	N/A	Cihova, Vojtko, et al., 1986	Based on data from 392. to 516. K.; AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

Gas Chromatography

Go To: Top, Phase change data, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Methyl Silicone	1363.	Jayaprakasha, Rao, et al., 2000	30. m/0.32 mm/0.25 μm, He, 60. C @ 2. min, 2. K/min, 225. C @ 5. min
Capillary	SPB-1	1363.	Jayaprakasha, Jaganmohan Rao, et al., 1997	30. m/0.32 mm/0.25 μm, He, 60. C @ 2. min, 5. K/min, 250. C @ 5. min

Kovats' RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1930.	Nishimura, Yamaguchi, et al., 1989	2. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	5 % Phenyl methyl siloxane	1388.	Zaikin, 2010	30. m/0.25 mm/0.25 μm, 15. K/min, 270. C @ 15. min; T_start: 60. C
Capillary	CP Sil 5 CB	1341.	Pino, Marbot, et al., 2002	25. m/0.25 mm/0.25 μm, N2, 60. C @ 6. min, 4. K/min; T_end: 280. C
Capillary	CP Sil 5 CB	1345.	Pino, Marbot, et al., 2002, 2	50. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
Capillary	CP Sil 5 CB	1345.	Pino, Marbot, et al., 2001	50. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
Capillary	HP-5	1370.	Shalit, Katzir, et al., 2001	He, 50. C @ 1. min, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_end: 200. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	1357.	Carasek and Pawliszyn, 2006	30. m/0.25 mm/0.25 μm, He; Program: 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C
Capillary	DB-5	1373.	Beaulieu and Grimm, 2001	30. m/0.25 mm/0.25 μm, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min)
Capillary	BPX-5	1382.	Bauchot, Mottram, et al., 1998	50. m/0.32 mm/0.50 μm, He; Program: 0 0C (8 min) -> (1 min) -> 50 0C (2 min) 2.5 0C/min -> 100 0C 6 0C/min -> 250 0C

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax Etr	1944.	Aubert C. and Pitrat M., 2006	30. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 5. K/min, 250. C @ 15. min
Capillary	AT-Wax	1917.	Pino, Marbot, et al., 2002, 2	60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min
Capillary	AT-Wax	1917.	Pino, Marbot, et al., 2001	60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1335.	Chen, Sheu, et al., 2006	Nitrogen, 40. C @ 1. min, 2. K/min, 200. C @ 9. min; Column length: 60. m; Column diameter: 0.25 mm
Capillary	ZB-5	1380.	Dötterl and Jürgens, 2005	60. m/0.25 mm/0.25 μm, He, 40. C @ 7. min, 6. K/min, 250. C @ 1. min
Capillary	ZB-5	1380.	Dötterl, Wolfe, et al., 2005	60. m/0.25 mm/0.25 μm, He, 40. C @ 7. min, 6. K/min, 250. C @ 1. min
Capillary	HP-1	1347.	Fernandez, Lizzani-Cuvelier, et al., 2005	50. m/0.2 mm/0.25 μm, 60. C @ 60. min, 2. K/min; T_end: 250. C
Capillary	Methyl Silicone	1359.	Jayaprakasha, Rao, et al., 2003	30. m/0.32 mm/0.25 μm, He, 60. C @ 2. min, 2. K/min, 250. C @ 5. min
Capillary	DB-5	1365.	Caredda, Marongiu, et al., 2002	30. m/0.25 mm/0.25 μm, He, 3. K/min, 280. C @ 30. min; T_start: 60. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane with 5 % Ph groups	1373.	Robinson, Adams, et al., 2012	Program: not specified
Capillary	Polydimethyl siloxane with 5 % Ph groups	1378.	Robinson, Adams, et al., 2012	Program: not specified
Capillary	RTX-5	1374.	Leela, Vipin, et al., 2009	30. m/0.25 mm/0.25 μm, Nitrogen; Program: 60 0C 95 min) 110 0C 3 0C/min -> 200 0C 5 0C/min -> 220 0C 95 min)
Capillary	DB-5	1368.	Soares, Pereira, et al., 2007	30. m/0.25 mm/0.50 μm, Helium; Program: 35 0C (6 min) 5 0C/min -> 50 0C 2 0C/min -> 70 0C 3 0C/min -> 150 0C 5 0C/min -> 200 0C
Capillary	DB-5	1373.	Beaulieu, 2005	60. m/0.25 mm/0.25 μm; Program: 50C => 5C/min => 100C => 15C/min => 250C (19C)
Capillary	DB-5MS	1364.	Maia, Andrade, et al., 2004	30. m/0.25 mm/0.25 μm, He; Program: 40C => 2C/min => 60C => 4C/min => 260C
Capillary	SE-30	1347.	Vinogradov, 2004	Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1971.	Hayata, Sakamoto, et al., 2002	60. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 220. C @ 10. min
Capillary	DB-Wax	1941.	Paniandy, Chane-Ming, et al., 2000	60. m/0.32 mm/0.25 μm, Helium, 50. C @ 2. min, 5. K/min; T_end: 230. C
Capillary	CP-Wax 52CB	1947.4	Chyau, Chen, et al., 1992	50. m/0.32 mm/0.22 μm, H2, 50. C @ 5. min, 2. K/min; T_end: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1936.	Sampaio, Garruti, et al., 2011	30. m/0.25 mm/0.25 μm, Hydrogen; Program: 35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min)
Capillary	Carbowax 20M	1926.	Vinogradov, 2004	Program: not specified
Capillary	HP-Innowax	1965.	Baser, Demirci, et al., 2001	60. m/0.25 mm/0.25 μm, He; Program: 60 0C (10 min) 10 K/min -> 220 0C (10 min) 1K/min -> 240 0C
Capillary	DB-Wax	1919.	Paniandy, Chane-Ming, et al., 2000	60. m/0.32 mm/0.25 μm, Helium; Program: not specified

References

Go To: Top, Phase change data, Gas Chromatography, Notes

Rajyam and Murty, 1974
Rajyam, B.; Murty, C.R.K., Study of Dielectric Relazation & Measurement of Dipole Moments of Esters Part III. Acetates and Acetoacetates, Indian J. Pure Appl. Phys., 1974, 12, 692-6. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Cihova, Vojtko, et al., 1986
Cihova, M.; Vojtko, J.; Ilavsky, J., Petrochemia, 1986, 26, 69. [all data]

Jayaprakasha, Rao, et al., 2000
Jayaprakasha, G.K.; Rao, L.J.M.; Sakariah, K.K., Chemical composition of the flower oil of Cinnamomum zeylanicum blume, J. Agric. Food Chem., 2000, 48, 9, 4294-4295, https://doi.org/10.1021/jf991395c . [all data]

Jayaprakasha, Jaganmohan Rao, et al., 1997
Jayaprakasha, G.K.; Jaganmohan Rao, L.; Sakariah, K.K., Chemical composition of the volatile oil from the fruits of Cinnamomum zeylanicum blume, Flavour Fragr. J., 1997, 12, 5, 331-333, https://doi.org/10.1002/(SICI)1099-1026(199709/10)12:5<331::AID-FFJ663>3.0.CO;2-X . [all data]

Nishimura, Yamaguchi, et al., 1989
Nishimura, O.; Yamaguchi, K.; Mihara, S.; Shibamoto, T., Volatile Constituents of Guava Fruits (Psidium guajava L.) and Canned Puree, J. Agric. Food Chem., 1989, 37, 1, 139-142, https://doi.org/10.1021/jf00085a033 . [all data]

Zaikin, 2010
Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010. [all data]

Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Quert, R.; García, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 2002, 17, 1, 1-4, https://doi.org/10.1002/ffj.1026 . [all data]

Pino, Marbot, et al., 2002, 2
Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 2002, 50, 21, 6023-6026, https://doi.org/10.1021/jf011456i . [all data]

Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r . [all data]

Shalit, Katzir, et al., 2001
Shalit, M.; Katzir, N.; Tadmor, Y.; Larkov, O.; Burger, Y.; Shalekhet, F.; Lastochkin, E.; Ravid, U.; Amar, O.; Edelstein, M.; Karchi, Z.; Lewinsohn, E., Acetyl-CoA: alcohol acetyltransferase activity and aroma formation in ripening melon fruits, J. Agric. Food Chem., 2001, 49, 2, 794-799, https://doi.org/10.1021/jf001075p . [all data]

Carasek and Pawliszyn, 2006
Carasek, E.; Pawliszyn, J., Screening of Tropical Fruit Volatile Compounds Using Solid-Phase Microextraction (SPME) Fibers and Internally Cooled SPME Fiber, J. Agric. Food Chem., 2006, 54, 23, 8688-8696, https://doi.org/10.1021/jf0613942 . [all data]

Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768 . [all data]

Bauchot, Mottram, et al., 1998
Bauchot, A.D.; Mottram, D.S.; Dodson, A.T.; John, P., Effect of aminocyclopropane-1-carboxylic acid oxidase antisense gene on the formation of volatile esters in cantaloupe charentais melon (Cv. Védrandais), J. Agric. Food Chem., 1998, 46, 11, 4787-4792, https://doi.org/10.1021/jf980692z . [all data]

Aubert C. and Pitrat M., 2006
Aubert C.; Pitrat M., Volatile compounds in the skin and pulp of Queen Anne's pocket melon, J. Agric. Food Chem., 2006, 54, 21, 8177-8182, https://doi.org/10.1021/jf061415s . [all data]

Chen, Sheu, et al., 2006
Chen, H.-C.; Sheu, M.-J.; Wu, C.-M., Characterization of Volatiles in Guava (Psidium guajava L. cv. Chung-Shan-Yueh-Pa) Fruit from Taiwan, J. Food Drug. Anal., 2006, 14, 4, 398-402. [all data]

Dötterl and Jürgens, 2005
Dötterl, S.; Jürgens, A., Spatial fragrance patterns in flowers of Silene latifolia: Lilac compounds as olfactory nectar guides?, Plant Systematics and Evolution, 2005, 255, 1-2, 99-109, https://doi.org/10.1007/s00606-005-0344-2 . [all data]

Dötterl, Wolfe, et al., 2005
Dötterl, S.; Wolfe, L.M.; Jürgens, A., Qualitative and quantitative analyses of flower scent in Silene latifolia, Phytochemistry, 2005, 66, 2, 203-213, https://doi.org/10.1016/j.phytochem.2004.12.002 . [all data]

Fernandez, Lizzani-Cuvelier, et al., 2005
Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Chemical composition of the essential oils from Turkish and Honduras Styrax, Flavour Fragr. J., 2005, 20, 1, 70-73, https://doi.org/10.1002/ffj.1370 . [all data]

Jayaprakasha, Rao, et al., 2003
Jayaprakasha, G.K.; Rao, L.J.M.; Sakariah, K.K., Volatile constituents from Cinnamomum zeylanicum fruit stalks and their antioxidant activities, J. Agric. Food Chem., 2003, 51, 15, 4344-4348, https://doi.org/10.1021/jf034169i . [all data]

Caredda, Marongiu, et al., 2002
Caredda, A.; Marongiu, B.; Porcedda, S.; Soro, C., Supercritical carbon dioxide extraction and characterization of Laurus nobilis essential oil, J. Agric. Food Chem., 2002, 50, 6, 1492-1496, https://doi.org/10.1021/jf0108563 . [all data]

Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D., Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data), Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023 . [all data]

Leela, Vipin, et al., 2009
Leela, N.K.; Vipin, T.M.; Shafeekh, K.M.; Priyanka, V.; Rema, J., Chemical composition of essential oils from aerial parts of Cinnamomum malabatrum (Burman f.) Bercht Presl., Flavor Fragr. J., 2009, 24, 1, 13-16, https://doi.org/10.1002/ffj.1910 . [all data]

Soares, Pereira, et al., 2007
Soares, F.D.; Pereira, T.; Marques, M.O.M.; Monteiro, A.R., Volatile and Non-volatile Chemical Composition of the White Guava fruit (Psidium guaiava) at different Stages of Maturity, Food Chem., 2007, 100, 1, 15-21, retrieved from http://www.aseanfood.info/Articles/11016448.pdf, https://doi.org/10.1016/j.foodchem.2005.07.061 . [all data]

Beaulieu, 2005
Beaulieu, J.C., Within-Season Volatile and Quality Differences in Stored Fresh-Cut Cantaloupe Cultivars, J. Agric. Food Chem., 2005, 53, 22, 8679-8687, https://doi.org/10.1021/jf050241w . [all data]

Maia, Andrade, et al., 2004
Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B., Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.), Food Chem., 2004, 85, 2, 195-197, https://doi.org/10.1016/S0308-8146(03)00292-9 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Hayata, Sakamoto, et al., 2002
Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y., Analysis of aromatic volatile compounds in 'Miyabi' melon (Cucumis melo L.) using the Porapak Q column, J. Jpn. Soc. Hortic. Sci., 2002, 71, 4, 517-525, https://doi.org/10.2503/jjshs.71.517 . [all data]

Paniandy, Chane-Ming, et al., 2000
Paniandy, J.-C.; Chane-Ming, J.; Pierbattesti, J.-C., Chemical Composition of the Essential Oil and Headspace Solid-Phase Microextraction of the Guava Fruit (Psidium guajava L.), J. Essent. Oil Res., 2000, 12, 153-158. [all data]

Chyau, Chen, et al., 1992
Chyau, C.-C.; Chen, S.-Y.; Wu, C.-M., Differences of volatile and nonvolatile constituents between mature and ripe guave (Psidium guajava Linn) fruits, J. Agric. Food Chem., 1992, 40, 5, 846-849, https://doi.org/10.1021/jf00017a028 . [all data]

Sampaio, Garruti, et al., 2011
Sampaio, K.S.; Garruti, D.S.; Franco, M.R.B.; Janzantti, N.S.; Da Silva, M.A.AP., Aroma volatiles recovered in the water phase of cashew apple (Anacardium occidentale L.) juice during concentration, J. Sci. Food Agric., 2011, 91, 10, 1801-1809, https://doi.org/10.1002/jsfa.4385 . [all data]

Baser, Demirci, et al., 2001
Baser, K.H.C.; Demirci, B.; Tabanca, N.; Özek, T.; Gören, N., Composition of the essential oils of Tanacetum armenum (DC.) Schultz Bip., T. balsamita L., T. chiliophyllum (Fisch. Mey.) Schultz Bip. var. chiliophyllum and T. haradjani (Rech. fil.) Grierson and the enantiomeric distribution of camphor and carvone, Flavour Fragr. J., 2001, 16, 3, 195-200, https://doi.org/10.1002/ffj.977 . [all data]

Notes

Go To: Top, Phase change data, Gas Chromatography, References

Symbols used in this document:

T_boil Boiling point

Δ_vapH Enthalpy of vaporization
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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