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Name |
1-Phenylethyl butyrate |
EINECS | 222-409-5 |
CAS No. | 3460-44-4 | Density | 0.998g/cm3 |
PSA | 26.30000 | LogP | 3.09090 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H16O2 | Boiling Point | 248.8 °C at 760 mmHg |
Molecular Weight | 192.258 | Flash Point | 109.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
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; |
Article Data | 13 |
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