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20651-69-8

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Basic Information
CAS No.: 20651-69-8
Name: METHYL 4-BUTYLBENZOATE
Article Data: 26
Molecular Structure:
Molecular Structure of 20651-69-8 (METHYL 4-BUTYLBENZOATE)
Formula: C12H16O2
Molecular Weight: 192.258
Synonyms: Benzoicacid, p-butyl-, methyl ester (8CI);Methyl 4-butylbenzoate;
EINECS: 243-939-3
Density: 0.995 g/cm3
Boiling Point: 274.4 °C at 760 mmHg
Flash Point: 121.2 °C
PSA: 26.30000
LogP: 2.81580
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Specification

The Benzoic acid, 4-butyl-,methyl ester, with the CAS registry number 20651-69-8, is also known as 4-Butylbenzoic acid, methyl ester. Its EINECS registry number is 243-939-3. This chemical's molecular formula is C12H16O2 and molecular weight is 192.25. What's more, both its IUPAC name and systematic name are the same which is called Methyl 4-butylbenzoate.

Physical properties about Benzoic acid, 4-butyl-,methyl ester are: (1) ACD/LogP: 4.25; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 4.25; (4) ACD/LogD (pH 7.4): 4.25; (5) ACD/BCF (pH 5.5): 1000.13; (6) ACD/BCF (pH 7.4): 1000.13; (7) ACD/KOC (pH 5.5): 4886.99; (8) ACD/KOC (pH 7.4): 4886.99; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 26.3Å2; (13) Index of Refraction: 1.5; (14) Molar Refractivity: 56.84 cm3; (15) Molar Volume: 193.1 cm3; (16) Surface Tension: 34.5 dyne/cm; (17) Density: 0.995 g/cm3; (18)Flash Point: 121.2 °C; (19) Enthalpy of Vaporization: 51.28 kJ/mol; (20) Boiling Point: 274.4 °C at 760 mmHg; (21) Vapour Pressure: 0.00543 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1ccc(cc1)CCCC
(2) InChI: InChI=1/C12H16O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h6-9H,3-5H2,1-2H3
(3) InChIKey: XJRYQLPELPLPHZ-UHFFFAOYAE