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CAS No.: | 550-37-8 |
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Name: | 2-PENTANOYLBENZOIC ACID |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C12H14O3 |
Molecular Weight: | 206.241 |
Synonyms: | Benzoicacid, o-valeryl- (8CI);2-Pentanoylbenzoic acid;2-Valerylbenzoic acid;Ligusticumic acid;o-Valerylbenzoic acid; |
Density: | 1.126g/cm3 |
Boiling Point: | 353.8 °C at 760 mmHg |
Flash Point: | 182 °C |
PSA: | 54.37000 |
LogP: | 2.75770 |
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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