Benzoic acid,2-(1-oxopentyl)- supplier

Name
2-PENTANOYLBENZOIC ACID
EINECS
CAS No. 550-37-8
Article Data12
CAS DataBase
Density 1.126g/cm³
Solubility
Melting Point
Formula C₁₂H₁₄O₃
Boiling Point 353.8 °C at 760 mmHg
Molecular Weight 206.241
Flash Point 182 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzoicacid, o-valeryl- (8CI);2-Pentanoylbenzoic acid;2-Valerylbenzoic acid;Ligusticumic acid;o-Valerylbenzoic acid;
PSA 54.37000
LogP 2.75770

Benzoic acid,2-(1-oxopentyl)- Specification

The Benzoic acid,2-(1-oxopentyl)-, with CAS registry number 550-37-8, has the systematic name of 2-pentanoylbenzoic acid. Besides this, it is also called n-Valerophenone-O-carboxylic acid. And the chemical formula of this chemical is C₁₂H₁₄O₃.

Physical properties of Benzoic acid,2-(1-oxopentyl)-: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): -0.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.18; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 57.1 cm³; (15)Molar Volume: 183 cm³; (16)Polarizability: 22.63×10^-24cm³; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.126 g/cm³; (19)Flash Point: 182 °C; (20)Enthalpy of Vaporization: 63.19 kJ/mol; (21)Boiling Point: 353.8 °C at 760 mmHg; (22)Vapour Pressure: 1.29E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccccc1C(=O)CCCC
(2)InChI: InChI=1/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
(3)InChIKey: SWAMOIJQDQZLRX-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
(5)Std. InChIKey: SWAMOIJQDQZLRX-UHFFFAOYSA-N

Product Name

2-PENTANOYLBENZOIC ACID

Benzoic acid,2-(1-oxopentyl)- Specification

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