1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, methyl ester, [1R-(1α,4aβ,4bα,7α,10aα)]-

Formula: C₂₁H₃₂O₂
Molecular weight: 316.4776
IUPAC Standard InChI: InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16?,17?,19?,20?,21-/m0/s1
IUPAC Standard InChIKey: QMZKBAQNFAMESG-RUSYTGNQSA-N
CAS Registry Number: 1686-62-0
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
- Methyl 7,15-Isopimaradien-18-oate
- 1-Phenanthrenecarboxylic acid,7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-7-trimethyl-, methyl ester
Other names: Podocarp-7-en-15-oic acid, 13β-methyl-13-vinyl-, methyl ester; Isopimaric acid, methyl ester; Methyl isopimarate
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	OV-101	200.	2271.	Kosyukova and Khorguani, 1989	Chromaton N-AW-DMCS; Column length: 2.5 m
Packed	OV-101	210.	2284.	Kosyukova and Khorguani, 1989	Chromaton N-AW-DMCS; Column length: 2.5 m

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Carbowax 20M	190.	2875.	Kosyukova and Khorguani, 1989	Chromaton N-AW-DMCS; Column length: 2.5 m
Packed	Carbowax 20M	200.	2876.	Kosyukova and Khorguani, 1989	Chromaton N-AW-DMCS; Column length: 2.5 m

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

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Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 5 CB	2297.	Pfeifhofer, 2000	50. m/0.22 mm/0.13 μm, H2, 4. K/min, 300. C @ 10. min; T_start: 40. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	2289.	Isidorov, Lech, et al., 2008	30. m/0.25 mm/0.25 μm, Helium, 3. K/min, 300. C @ 30. min; T_start: 50. C
Capillary	HP-5	2299.	Isidorov, Lech, et al., 2008	30. m/0.25 mm/0.25 μm, Helium, 3. K/min, 300. C @ 30. min; T_start: 50. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	2297.	Isidorov, Lech, et al., 2008	30. m/0.25 mm/0.25 μm, Helium; Program: not specified

References

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Kosyukova and Khorguani, 1989
Kosyukova, L.V.; Khorguani, T.V., Retention indices of diterpenes isolated from resins of coniferous trees, Zh. Anal. Khim., 1989, 44, 9, 1309-1313. [all data]

Pfeifhofer, 2000
Pfeifhofer, H.W., Composition of the essential oil of Pinus canariensis Sweet ex Sprengel, Flavour Fragr. J., 2000, 15, 4, 266-270, https://doi.org/10.1002/1099-1026(200007/08)15:4<266::AID-FFJ908>3.0.CO;2-E . [all data]

Isidorov, Lech, et al., 2008
Isidorov, V.A.; Lech, P.; Zolciak, A.; Rusak, N.; Szczepaniak, L., Gas Chromatographic - nass spectrometric investigation of metabolites from the needles and roots of pine seedlings at early stages of pathogenic fungi Armillaria ostoyae attack, Trees, 2008, 22, 4, 531-542, https://doi.org/10.1007/s00468-008-0213-z . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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