Back to Search
Astaxanthin
CAS: 472-61-7 | C40H52O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
472-61-7
Molecular Formula:
C40H52O4
Molecular Mass:
596.85 g/mol
Names and Synonyms:
Astaxanthin
β,β-Carotene-4,4′-dione, 3,3′-dihydroxy-, (3S,3′S)-
β-Carotene-4,4′-dione, 3,3′-dihydroxy-, all-trans-
Astaxanthin
(3S,3′S)-3,3′-Dihydroxy-β,β-carotene-4,4′-dione
Ovoester
Astaxanthin, all-trans-
(3S,3′S)-Astaxanthin
all-trans-Astaxanthin
trans-Astaxanthin
(3S,3′S)-all-trans-Astaxanthin
(3S,3′S)-Astaxanthin
Carophyll Pink
Natupink
BioAstin oleoresin
BioAstin
Lucantin Pink
AstaREAL
NatuRose
AstaXin
Astared
Astots 10O
Astots 5O
Aquasta
(S,S)-Astaxanthin
Astabio AR 5
AstaREAL A1010
Puresta W 05
Astareal ACT
Astacarox
Astabio AR 1
Astax S
Astots ST
all-trans-(3S,3′S)-Astaxanthin
Sunactive AX 310
AstaZine
Astots AWS
Astots 50S
Astabio AP1
Identifiers:
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)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O
InChI:
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
Key Properties
Melting Point
182.5 °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 | 596.85 g/mol | CAS Common Chemistry |
| 596.8520000000003 g/mol | RDKit | |
| 596.386560144 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Astaxanthin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(O)CC2(C)C)C)C)C)C)C)C(C)(C)CC1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQZIGYBFDRPAKN-UWFIBFSHSA-N | CAS Common Chemistry |
| Melting Point | 182.5 °C | CAS Common Chemistry |
| Name | Astaxanthin | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 8.905400000000004 | RDKit |
| Molar Refractivity | 184.95159999999942 | RDKit |
