Basic information
- Name:
3,3'-dihydroxy-β,β-carotene-4,4'-dione
- Superlist Name:
- Astaxanthin
- CAS No.:
7542-45-2
- Molecular Structure:
- Formula:
- C40H52O4
- Molecular Weight:
- 596.84
- Synonyms:
- Astaxanthin;6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;3,3'-Dihydro-beta,beta-carotene-4,4'-dione;
- EINECS:
- 231-424-6
- Density:
- 1.071 g/cm3
- Boiling Point:
- 774 °C at 760 mmHg
- Flash Point:
- 435.8 °C
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Specification
The 3,3'-Dihydroxy-β,β-carotene-4,4'-dione with CAS registry number of 7542-45-2 is also called Astaxanthin. Its IUPAC name is 6-Hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one,and systematic name is called 3,3'-Dihydroxy-β,β-carotene-4,4'-dione. Its EINECS registry number is 231-424-6.
Physical properties about this chemical are: (1) ACD/LogP: 8.16; (2) # of Rule of 5 Violations: 2; (3) ACD/LogD (pH 5.5): 8.16; (4) ACD/LogD (pH 7.4): 8.16; (5) ACD/BCF (pH 5.5): 941809.94; (6) ACD/BCF (pH 7.4): 941798.56; (7) ACD/KOC (pH 5.5): 657251.94; (8) ACD/KOC (pH 7.4): 657244; (9) #H bond acceptors: 4; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 12; (12) Polar Surface Area: 52.6 Å2; (13) Index of Refraction: 1.595; (14) Molar Refractivity: 189.37 cm3; (15) Molar Volume: 557 cm3; (16) Polarizability: 75.07×10-24 cm3; (17) Surface Tension: 44.6 dyne/cm; (18) Density: 1.071 g/cm3; (19) Flash Point: 435.8 °C; (20) Enthalpy of Vaporization: 128.45 kJ/mol; (21) Boiling Point: 774 °C at 760 mmHg; (22) Vapour Pressure: 1.14E-27 mmHg at 25°C; (23) Storage Temp. : −20°C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C2/C(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(/C(=O)C(O)CC1(C)C)C)C)C)C)C)C(C)(C)CC2O)C;
(2) InChI: InChI=1/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+;
(3) InChIKey: MQZIGYBFDRPAKN-QISQUURKBE;
(4) Std. 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+;
(5) Std. InChIKey: MQZIGYBFDRPAKN-QISQUURKSA-N
