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Benzenebutanoic acid,4-butyl-g-oxo-

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Name

Benzenebutanoic acid,4-butyl-g-oxo-

EINECS N/A
CAS No. 72271-71-7 Density 1.092 g/cm3
PSA 54.37000 LogP 3.07670
Solubility N/A Melting Point 109-111 °C
Formula C14H18O3 Boiling Point 418.7 °C at 760 mmHg
Molecular Weight 234.295 Flash Point 221.2 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 72271-71-7 (4-(4-N-BUTYLPHENYL)-4-OXOBUTYRIC ACID) Hazard Symbols N/A
Synonyms

4-(4-Butylphenyl)-4-oxobutanoic acid;Propionicacid, 3-p-butylbenzoyl- (6CI);4-(4-N-Butylphenyl)-4-oxobutyric acid;4-[4-(1-Butyl)phenyl]-4-oxobutyric acid;

Article Data 9

Benzenebutanoic acid,4-butyl-g-oxo- Specification

The CAS register number of Benzenebutanoic acid,4-butyl-g-oxo- is 72271-71-7. It also can be called as 4-(4-N-Butylphenyl)-4-oxobutyric acid and the IUPAC name about this chemical is 4-(4-butylphenyl)-4-oxobutanoic acid. The molecular formula about this chemical is C14H18O3 and the molecular weight is 234.29.

Physical properties about Benzenebutanoic acid,4-butyl-g-oxo- are: (1)ACD/LogP: 3.34; (2)ACD/LogD (pH 5.5): 2.36; (3)ACD/LogD (pH 7.4): 0.56; (4)ACD/BCF (pH 5.5): 21.25; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 163.21; (7)ACD/KOC (pH 7.4): 2.56; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 43.37 Å2; (12)Index of Refraction: 1.527; (13)Molar Refractivity: 65.92 cm3; (14)Molar Volume: 214.4 cm3; (15)Polarizability: 26.13x10-24cm3; (16)Surface Tension: 43.2 dyne/cm; (17)Density: 1.092 g/cm3; (18)Flash Point: 221.2 °C; (19)Enthalpy of Vaporization: 70.88 kJ/mol; (20)Boiling Point: 418.7 °C at 760 mmHg; (21)Vapour Pressure: 9.28E-08 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. If you want to use it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)c1ccc(cc1)CCCC
(2)InChI: InChI=1/C14H18O3/c1-2-3-4-11-5-7-12(8-6-11)13(15)9-10-14(16)17/h5-8H,2-4,9-10H2,1H3,(H,16,17)
(3)InChIKey: CQXSYJVVDLNUAJ-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C14H18O3/c1-2-3-4-11-5-7-12(8-6-11)13(15)9-10-14(16)17/h5-8H,2-4,9-10H2,1H3,(H,16,17) (5)Std. InChIKey: CQXSYJVVDLNUAJ-UHFFFAOYSA-N

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