Basic information
- Name:
Naphtho[2,3-b]furan-2(4H)-one,4a,5,6,7,8,8a-hexahydro-3,8a-dimethyl-5-methylene-, (4aS,8aS)-
- Superlist Name:
- Atractylenolide-1
- CAS No.:
73069-13-3
- Molecular Structure:
![Molecular Structure of 73069-13-3 (Naphtho[2,3-b]furan-2(4H)-one,4a,5,6,7,8,8a-hexahydro-3,8a-dimethyl-5-methylene-, (4aS,8aS)-)](http://www.lookchem.com/300w/2010/0623/73069-13-3.jpg)
- Formula:
- C15H18O2
- Molecular Weight:
- 230.30
- Synonyms:
- Naphtho[2,3-b]furan-2(4H)-one,4a,5,6,7,8,8a-hexahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)-;Atractylenolide I;
- Density:
- 1.12 g/cm3
- Boiling Point:
- 405 °C at 760 mmHg
- Flash Point:
- 170.8 °C
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Specification
The Atractylenolide-1 with its cas register number is . It also can be called as (4aS,8aS)-4a,5,6,7,8,8a-Hexahydro-3,8a-dimethyl-5-methylenenaphtho[2,3-b]furan-2(4H)-one and the Systematic name about this chemical is (4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,5,6,7,8,8a-hexahydronaphtho[2,3-b]furan-2(4H)-one.
Physical properties about Atractylenolide-1 are: (1)ACD/LogP: 3.77; (2)ACD/LogD (pH 5.5): 3.77; (3)ACD/LogD (pH 7.4): 3.77; (4)ACD/BCF (pH 5.5): 433.61; (5)ACD/BCF (pH 7.4): 433.61; (6)ACD/KOC (pH 5.5): 2686.83; (7)ACD/KOC (pH 7.4): 2686.83; (8)#H bond acceptors: 2; (9)Polar Surface Area: 26.3Å2; (10)Index of Refraction: 1.554; (11)Molar Refractivity: 65.88 cm3; (12)Molar Volume: 205.3 cm3; (13)Polarizability: 26.12x10-24cm3; (14)Surface Tension: 38.5 dyne/cm; (15)Enthalpy of Vaporization: 65.65 kJ/mol; (16)Vapour Pressure: 9.08E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/3O/C/2=C/[C@]1(CCCC(=C)/[C@@H]1CC\2=C\3C)C
(2)InChI: InChI=1/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1
(3)InChIKey: ZTVSGQPHMUYCRS-SWLSCSKDBU
(4)Std. InChI: InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1
(5)Std. InChIKey: ZTVSGQPHMUYCRS-SWLSCSKDSA-N
