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Α-Carotene
CAS: 7488-99-5 | C40H56
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7488-99-5
Molecular Formula:
C40H56
Molecular Mass:
536.89 g/mol
Names and Synonyms:
Α-Carotene
β,ε-Carotene, (6′R)-
α-Carotene (natural)
(6′R)-β,ε-Carotene
α-Carotene
(+)-α-Carotene
all-trans-α-Carotene
(6′R)-α-Carotene
Identifiers:
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:
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
Key Properties
Melting Point
187.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 536.89 g/mol | CAS Common Chemistry |
| 536.8880000000004 g/mol | RDKit | |
| 536.438201792 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 |
| α-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 | 12.46169999999998 | RDKit |
| Molar Refractivity | 181.32199999999946 | RDKit |
