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Molecule
Α-Carotene
CAS: 7488-99-5 · C40H56
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7488-99-5
- Molecular Formula
- C40H56
- Molecular Mass
- 536.89 g/mol
Identifiers
CAS Registry Number
7488-99-5
SMILES
CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChI Key
ANVAOWXLWRTKGA-NTXLUARGSA-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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
Names and Synonyms
- Α-Carotene Common Name
- β,ε-Carotene, (6′R)- Synonym
- α-Carotene (natural) Synonym
- (6′R)-β,ε-Carotene Synonym
- α-Carotene Synonym
- (+)-α-Carotene Synonym
- all-trans-α-Carotene Synonym
- (6′R)-α-Carotene 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%91-Carotene | CAS Common Chemistry |
| Canonical SMILES | C(=CC=C(C=CC=C(C=CC1C(=CCCC1(C)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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ANVAOWXLWRTKGA-NTXLUARGSA-N | CAS Common Chemistry |
| Melting Point | 187.5 °C | CAS Common Chemistry |
| Name | α-Carotene (natural) | 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 | 12.46169999999998 | RDKit |
| 12.4617 | RDKit | |
| 11.43 | chempirical lib | |
| Molar Refractivity | 181.32199999999946 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 536.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C40H56.
