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Molecule
Β-Carotene
CAS: 7235-40-7 · C40H56
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7235-40-7
- Molecular Formula
- C40H56
- Molecular Mass
- 536.89 g/mol
Identifiers
CAS Registry Number
7235-40-7
SMILES
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChI Key
OENHQHLEOONYIE-JLTXGRSLSA-N
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+
Names and Synonyms
- Β-Carotene Synonym
- β,β-Carotene Synonym
- β-Carotene, all-trans- Synonym
- β-Carotene Synonym
- 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)- Synonym
- all-trans-β-Carotene Synonym
- Serlabo Synonym
- (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] Synonym
- KPMK Synonym
- all-E-β-Carotene Synonym
- C.I. Food Orange 5 Synonym
- Betacarotene Synonym
- Food Orange 5 Synonym
- Provatenol Synonym
- Rovimix β-carotene Synonym
- Lucarotin Synonym
- Lucaratin Synonym
- Solatene Synonym
- Provatene Synonym
- BetaVit Synonym
- Carotaben Synonym
- NSC 62794 Synonym
- Carotene Base 80S Synonym
- Lurotin Synonym
- C.I. 40800 Synonym
- Lucarotin 10CWD/O Synonym
- CoroCare Synonym
- Lucarotin 30SUN Synonym
- Caroten Base 35468 Synonym
- Carofertin Synonym
- Lucarotin 20MCT Synonym
- Carotene Base 80 Synonym
- Carotene Base 80SV Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 536.89 g/mol | CAS Common Chemistry |
| 536.8880000000004 g/mol | RDKit | |
| 536.888 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.00 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%92-Carotene | CAS Common Chemistry |
| Canonical SMILES | C(=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C | CAS Common Chemistry |
| 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+ | CAS Common Chemistry |
| InChI Key | InChIKey=OENHQHLEOONYIE-JLTXGRSLSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | β-Carotene | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 12.605799999999977 | RDKit |
| 12.6058 | RDKit | |
| 11.43 | chempirical lib | |
| Molar Refractivity | 181.3919999999994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 536.438201792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 536.89 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C40H56.
