β Carotene

• Formula: C₄₀H₅₆
• Molecular weight: 536.8726
• IUPAC Standard InChI: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ Copy

  
• IUPAC Standard InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N Copy
• CAS Registry Number: 7235-40-7
• 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: β,β-Carotene; β-Carotene, all-trans-; all-trans-β-Carotene; Cyclohexene, 1,1'-(3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethyl-, (all-E)-; trans-β-Carotene; (all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene); Carotaben; Carotene, β; Solatene; C.I. 75130; Karotin; KPMK; Natural yellow 26; Serlabo; Zlut prirodni 26; all-E-β-Carotene; BetaVit; Lucaratin; Provatene; Provitamin A; beta,beta-Carotene; 1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene), (all E)-; Betacarotene; C.I. Food Orange 5; Food Orange 5; NSC 62794
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • References
  • Notes
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Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: William E. Acree, Jr., James S. Chickos

Enthalpy of fusion

Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

= C₄₀H₅₆

By formula: C₄₀H₅₆ = C₄₀H₅₆

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C₄₀H₅₆⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

IR Spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Timothy J. Johnson, Tanya L. Myers, Yin-Fong Su, Russell G. Tonkyn, Molly Rose K. Kelly-Gorham, and Tyler O. Danby

Condensed Phase Spectrum

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Additional Data

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Spectrum

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Additional Data

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Treszczanowicz, Kasprzycka-Guttman, et al., 2003
Treszczanowicz, Teresa; Kasprzycka-Guttman, Teresa; Treszczanowicz, Andrzej J., Solubility of β-Carotene in Binary Solvents Formed by Some Hydrocarbons with Dibutyl Ether and 1,2-Dimethoxyethane, J. Chem. Eng. Data, 2003, 48, 6, 1517-1520, https://doi.org/10.1021/je030165y . [all data]

Doering, Sotirious-Leventis, et al., 1995
Doering, W.; Sotirious-Leventis, C.S.; Roth, W.R., Thermal interconversions among 15-cis-, 13-cis-, and all-trans-β-carotene: Kinetics, Arrhenius parameters thermochemistry, and potential relevance to anticarcinogenicity of all-trans-β-carotene, J. Am. Chem. Soc., 1995, 117, 2747-2757. [all data]

Dougherty, Younathan, et al., 1978
Dougherty, D.; Younathan, E.S.; Voll, R.; Abdulnur, S.; McGlynn, S.P., Photoelectron spectroscopy of some biological molecules, J. Electron Spectrosc. Relat. Phenom., 1978, 13, 379. [all data]

Nakato, Chiyoda, et al., 1974
Nakato, Y.; Chiyoda, T.; Tsubomura, H., Experimental determination of ionization potentials of organic amines, β-carotene and chlorophyll a, Bull. Chem. Soc. Jpn., 1974, 47, 3001. [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  ΔfusH	Enthalpy of fusion
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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