-
Name
BLATTELLAQUINONE
- EINECS
- CAS No. 849762-24-9
- Article Data3
- CAS DataBase
- Density 1.16 g/cm3
- Solubility
- Melting Point 46-47 °C(Solv: hexane (110-54-3))
- Formula C12H14O4
- Boiling Point 314.4 °C at 760 mmHg
- Molecular Weight 222.241
- Flash Point 136.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Blattellaquinone;Gentisylquinone isovalerate;
- PSA 60.44000
- LogP 1.21010
Butanoicacid, 3-methyl-, (3,6-dioxo-1,4-cyclohexadien-1-yl)methyl ester Specification
The systematic name of Butanoicacid, 3-methyl-, (3,6-dioxo-1,4-cyclohexadien-1-yl)methyl ester is (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate. With the CAS registry number 849762-24-9, it is also named as Blattellaquinone. The product's category is Pharmacetical. In addition, its molecular formula is C12H14O4 and its molecular weight is 222.239.
The other characteristics of Butanoicacid, 3-methyl-, (3,6-dioxo-1,4-cyclohexadien-1-yl)methyl ester can be summarized as: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.83; (6)ACD/BCF (pH 7.4): 27.83; (7)ACD/KOC (pH 5.5): 376.36; (8)ACD/KOC (pH 7.4): 376.36; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 60.44 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 56.72 cm3; (15)Molar Volume: 191.4 cm3; (16)Polarizability: 22.48 ×10-24cm3; (17)Surface Tension: 41.6 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 136.2 °C; (20)Enthalpy of Vaporization: 55.56 kJ/mol; (21)Boiling Point: 314.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000467 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C/1/C=C\C(=O)\C=C\1COC(=O)CC(C)C
(2)InChI: InChI=1/C12H14O4/c1-8(2)5-12(15)16-7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7H2,1-2H3
(3)InChIKey: JVMUMZYOAWLJQW-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C12H14O4/c1-8(2)5-12(15)16-7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7H2,1-2H3
(5)Std. InChIKey: JVMUMZYOAWLJQW-UHFFFAOYSA-N
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