-
Name
8,8'-DIAPOCAROTENEDIOIC ACID
- EINECS 248-708-0
- CAS No. 27876-94-4
- Article Data11
- CAS DataBase
- Density 1.085 g/cm3
- Solubility
- Melting Point 285 ºC
- Formula C20H24O4
- Boiling Point 585.1°C at 760 mmHg
- Molecular Weight 328.408
- Flash Point 321.7 °C
- Transport Information
- Appearance Red solid
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 2,4,6,8,10,12,14-Hexadecaheptaenedioicacid, 2,6,11,15-tetramethyl-, (all-E)- (8CI);Crocetin (6CI);Crocetin(stable);NSC 407300;Stable crocetin;trans-Crocetin;2,4,6,8,10,12,14-Hexadecaheptaenedioicacid, 2,6,11,15-tetramethyl-, (2E,4E,6E,8E,10E,12E,14E)-;8,8'-Diapo-y,y-carotenedioic acid;
- PSA 74.60000
- LogP 4.60940
Crocetin Specification
The Crocetin, with the CAS registry number 27876-94-4, is also known as 8,8'-Diapo-y,y-carotenedioic acid. It belongs to the product category of Carotenoids. Its EINECS number is 248-708-0. This chemical's molecular formula is C20H24O4 and formula weight is 328.4. What's more, its IUPAC name is (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid. Its classification codes are: (1)Anticarcinogenic agents; (2)Antineoplastic Agents; (3)Antioxidants; (4)Protective Agents. A recent study involving 14 individuals indicated that oral administration of crocetin may decrease the effects of physical fatigue in healthy men.
Physical properties of Crocetin are: (1)ACD/LogP: 4.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 0.06; (5)ACD/BCF (pH 5.5): 41.18; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 159.52; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 97.61 cm3; (15)Molar Volume: 302.4 cm3; (16)Surface Tension: 41.2 dyne/cm; (17)Density: 1.085 g/cm3; (18)Flash Point: 321.7 °C; (19)Enthalpy of Vaporization: 95.49 kJ/mol; (20)Boiling Point: 585.1 °C at 760 mmHg; (21)Vapour Pressure: 3.32E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O
(2)Isomeric SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C
(3)InChI: InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18\(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
(4)InChIKey: PANKHBYNKQNAHN-MQQNZMFNSA-N
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