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Molecule
Lutein
CAS: 127-40-2 · C40H56O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127-40-2
- Molecular Formula
- C40H56O2
- Molecular Mass
- 568.89 g/mol
Identifiers
CAS Registry Number
127-40-2
SMILES
CC1=C[C@H](O)CC(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)C[C@@H](O)CC1(C)C
InChI Key
KBPHJBAIARWVSC-RGZFRNHPSA-N
InChI
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
Names and Synonyms
- Lutein Synonym
- β,ε-Carotene-3,3′-diol, (3R,3′R,6′R)- Synonym
- (3R,3′R,6′R)-β,ε-Carotene-3,3′-diol Synonym
- trans-Lutein Synonym
- Vegetable lutein Synonym
- Vegetable luteol Synonym
- Xanthophyll Synonym
- Lutein Synonym
- all-trans-Lutein Synonym
- all-trans-(+)-Xanthophyll Synonym
- Bo-Xan Synonym
- all-trans-Xanthophyll Synonym
- Luteine Synonym
- Lutein A Synonym
- Oro Glo 7 Synonym
- FloraGLO Synonym
- (3R,3′R,6′R)-Lutein Synonym
- E 161 Synonym
- E 161b Synonym
- 6′-Hydro-4′,5′-dehydro-β-carotene-3,3′-diol Synonym
- (all-E)-Lutein Synonym
- OS 24 Synonym
- FloraGLO Lutein Synonym
- Retidyne Synonym
- Retidyne plus Synonym
- Phacodyne Synonym
- Vitreodyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 568.89 g/mol | CAS Common Chemistry |
| 568.8860000000002 g/mol | RDKit | |
| 568.886 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lutein | CAS Common Chemistry |
| Canonical SMILES | OC1C=C(C)C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KBPHJBAIARWVSC-RGZFRNHPSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | Lutein A | CAS Common Chemistry |
| Lutein | CAS Common Chemistry | |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 10.403299999999993 | RDKit |
| 10.4033 | RDKit | |
| 10.85 | chempirical lib | |
| Molar Refractivity | 184.10159999999948 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 568.428031032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
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MW = 568.89 g/mol. Edit any field — others recompute live.
