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CAS No.: | 56423-40-6 |
---|---|
Name: | BENZYL-2-METHYLBUTYRATE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C12H16O2 |
Molecular Weight: | 192.258 |
Synonyms: | Benzyl2-methylbutyrate; |
EINECS: | 260-169-3 |
Density: | 1 g/cm3 |
Boiling Point: | 254 °C at 760 mmHg |
Flash Point: | 98.9 °C |
Appearance: | LIQUID |
PSA: | 26.30000 |
LogP: | 2.77590 |
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The Butanoic acid,2-methyl-, phenylmethyl ester, with CAS registry number 56423-40-6, has the systematic name of benzyl 2-methylbutanoate. Besides this, it is also called 2-methyl-butanoicaciphenylmethylester. And the chemical formula of this chemical is C12H16O2. What's more, its EINECS is 260-169-3.
Physical properties of Butanoic acid,2-methyl-, phenylmethyl ester: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)ACD/BCF (pH 5.5): 203.09; (6)ACD/BCF (pH 7.4): 203.09; (7)ACD/KOC (pH 5.5): 1561.17; (8)ACD/KOC (pH 7.4): 1561.17; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 56.06 cm3; (15)Molar Volume: 192.1 cm3; (16)Polarizability: 22.22×10-24cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Density: 1 g/cm3; (19)Flash Point: 98.9 °C; (20)Enthalpy of Vaporization: 49.14 kJ/mol; (21)Boiling Point: 254 °C at 760 mmHg; (22)Vapour Pressure: 0.0177 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)C(C)CC
(2)InChI: InChI=1/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
(3)InChIKey: PTKDIBUNVYIPOD-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
(5)Std. InChIKey: PTKDIBUNVYIPOD-UHFFFAOYSA-N