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3460-44-4

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Basic Information
CAS No.: 3460-44-4
Name: FEMA 2686
Article Data: 13
Molecular Structure:
Molecular Structure of 3460-44-4 (FEMA 2686)
Formula: C12H16O2
Molecular Weight: 192.258
Synonyms: Butanoic acid, 1-phenylethyl ester;alpha-Phenethyl butyrate;alpha-Methylbenzyl butyrate;Butyric acid, alpha-methylbenzyl ester;Methylphenylcarbinyl butyrate;1-Phenylethyl butanoate;1-Phenyl-1-ethyl butanoate;Styralyl butyrate;
EINECS: 222-409-5
Density: 0.998g/cm3
Boiling Point: 248.8 °C at 760 mmHg
Flash Point: 109.4 °C
PSA: 26.30000
LogP: 3.09090
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Specification

The 1-Phenylethyl butyrate, with CAS registry number 3460-44-4, has the systematic name of 1-phenylethyl butanoate. Beside this, it is also called alpha-Methylbenzyl butyrate. And the chemical formula of this chemical is C12H16O2. What's more, its EINECS is 222-409-5.

Physical properties of 1-Phenylethyl butyrate: (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: 1.494; (14)Molar Refractivity: 56.11 cm3; (15)Molar Volume: 192.5 cm3; (16)Polarizability: 22.24×10-24cm3; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 0.998 g/cm3; (19)Flash Point: 109.4 °C; (20)Enthalpy of Vaporization: 48.6 kJ/mol; (21)Boiling Point: 248.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0237 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(c1ccccc1)C)CCC
(2)InChI: InChI=1/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
(3)InChIKey: GGKADXREVJTZMF-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
(5)Std. InChIKey: GGKADXREVJTZMF-UHFFFAOYSA-N