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Basic Information
CAS No.: 57110-29-9
Name: hexahydro-3-methylphthalic anhydride
Article Data: 5
Molecular Structure:
Molecular Structure of 57110-29-9 (hexahydro-3-methylphthalic anhydride)
Formula: C9H12O3
Molecular Weight: 168.192
Synonyms: Hexahydro-3-methylphthalic anhydride;4-methyl-3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-dione;1,3-Isobenzofurandione, hexahydro-4-methyl-;
EINECS: 260-566-1
Density: 1.162 g/cm3
Boiling Point: 300 °C at 760 mmHg
Flash Point: 140 °C
PSA: 43.37000
LogP: 1.12220
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Specification

The 3-Methylhexahydrophthalic anhydride is an organic compound with the formula C9H12O3. The IUPAC name of this chemical is 4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione. With the CAS registry number 57110-29-9, it is also named as Hexahydro-4-methyl-1,3-isobenzofurandione.

Physical properties about 3-Methylhexahydrophthalic anhydride are: (1)ACD/LogP: 0.73; (2)ACD/LogD (pH 5.5): 0.73; (3)ACD/LogD (pH 7.4): 0.73; (4)ACD/BCF (pH 5.5): 2.13; (5)ACD/BCF (pH 7.4): 2.13; (6)ACD/KOC (pH 5.5): 59.73; (7)ACD/KOC (pH 7.4): 59.73; (8)#H bond acceptors: 3; (9)Polar Surface Area: 43.37 Å2; (10)Index of Refraction: 1.485; (11)Molar Refractivity: 41.52 cm3; (12)Molar Volume: 144.7 cm3; (13)Polarizability: 16.46×10-24cm3; (14)Surface Tension: 36.6 dyne/cm; (15)Density: 1.162 g/cm3; (16)Flash Point: 140 °C; (17)Enthalpy of Vaporization: 54.01 kJ/mol; (18)Boiling Point: 300 °C at 760 mmHg; (19)Vapour Pressure: 0.00115 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(=O)C2C1C(CCC2)C
(2)InChI: InChI=1/C9H12O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h5-7H,2-4H2,1H3
(3)InChIKey: QXBYUPMEYVDXIQ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C9H12O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h5-7H,2-4H2,1H3
(5)Std. InChIKey: QXBYUPMEYVDXIQ-UHFFFAOYSA-N