beta-Carotene (C40H56): structure, properties and hazards

Names and identifiers

IUPAC name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Synonyms: provitamin A, vitamin A precursor, E160a
+ 39 more
carotene, beta Carotene, Betacarotene, beta,beta-Carotene, Solatene, Carotaben, Provatene, all-trans-beta-Carotene, Serlabo, Food orange 5, BetaVit, KPMK, Provatenol, Lucaratin, Natural Yellow 26, Solatene (caps), Betacaroteno, Betacarotenum, Karotin, beta-Karotin, C.I. Food Orange 5, Zlut prirodni 26, Beta, beta-carotene, CI Food Orange 5, Carotene,beta, CI 75130, Lucarotin 30sun, DTXSID3020253, E-160a(iii), beta-Carotene, all-trans-, CI 40800, 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene, C.I. 75130, Ins-160a(iii), Ins no.160a(iii), Caroten base 35468, E160A, DTXCID10253, 01YAE03M7J
Molecular formula: C₄₀H₅₆
Empirical formula: C₅H₇
Molecular weight: 536.9 g/mol
Exact mass: 536.43820
CAS number: 7235-40-7
PubChem CID: 5280489
Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
Isomeric SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
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+
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

Appearance: CRYSTALLINE FORM APPEARS DEEP ORANGE OR COPPER-COLORED[1]
Solubility in water: Soluble in vegetable oils[1]
3 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– SOL IN FAT SOLVENTS [1] Hazardous Substances Data Bank (HSDB)cites Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 939
–shown Soluble in vegetable oils [1] Hazardous Substances Data Bank (HSDB)cites Ashford, R.D. Ashford's Dictionary of Industrial Chemicals. London, England: Wavelength Publications Ltd., 1994., p. 179
– For more Solubility (Complete) data for BETA-CAROTENE (7 total), please visit the HSDB record page. [1] Hazardous Substances Data Bank (HSDB)

Value	As written	Source
–	SOL IN FAT SOLVENTS	[1] Hazardous Substances Data Bank (HSDB)cites Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 939
–shown	Soluble in vegetable oils	[1] Hazardous Substances Data Bank (HSDB)cites Ashford, R.D. Ashford's Dictionary of Industrial Chemicals. London, England: Wavelength Publications Ltd., 1994., p. 179
–	For more Solubility (Complete) data for BETA-CAROTENE (7 total), please visit the HSDB record page.	[1] Hazardous Substances Data Bank (HSDB)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 40
Rings: 2
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.45
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 10
TPSA (Å²): 0
Formal charge: 0
XLogP3: 13.5 PubChem
Complexity: 1120 PubChem
Stereocenters: None
Double-bond geometry: C10=C11: E · C12=C14: E · C15=C16: E · C17=C19: E · C20=C21: E · C22=C23: E · C25=C26: E · C27=C28: E · C30=C31: E
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C89.49%
H10.51%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 12.61 Crippen (Wildman and Crippen 1999)
log S (water solubility): -10.45 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.69 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 536.89
log P ≤ 5 (Crippen): 12.61
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 0

Breaks 2 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Storage

Store below 40 °C (104 °F), preferably between 15 and 30 °C 59 and 86 °F), unless otherwise specified by manufacturer.[1]

Safety data sheets on the supplier’s page: Accela ChemBio Inc., ChemShuttle, Clinivex.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[4]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[5]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[6]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[8]EU Food Improvement Agents · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.

Similar structures

Tanimoto similarity on Morgan fingerprints (radius 2) with RDKit 2026.09, at least 45%.