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4316-44-3

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Basic Information
CAS No.: 4316-44-3
Name: 4-OXOOCTANOIC ACID
Molecular Structure:
Molecular Structure of 4316-44-3 (4-OXOOCTANOIC ACID)
Formula: C8H14O3
Molecular Weight: 158.197
Synonyms: 4-Oxooctanoicacid;NSC 131618;g-Oxocaprylic acid;g-Oxooctanoic acid;
Density: 1.038 g/cm3
Melting Point: 53 °C
Boiling Point: 283.3 °C at 760 mmHg
Flash Point: 139.4 °C
PSA: 54.37000
LogP: 1.61050
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Specification

This chemical is called Octanoic acid, 4-oxo-, and its systematic name is 4-Oxooctanoic acid. With the molecular formula of C8H14O3, its molecular weight is 158.20. The CAS registry number of the chemical is 4316-44-3. 

Other characteristics of Octanoic acid, 4-oxo- can be summarised as followings: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): -1.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.03; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 40.7 cm3; (15)Molar Volume: 152.3 cm3; (16)Polarizability: 16.13×10-24cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.038 g/cm3; (19)Flash Point: 139.4 °C; (20)Enthalpy of Vaporization: 57.46 kJ/mol; (21)Boiling Point: 283.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000833 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(CCCC)CCC(=O)O
2.InChI: InChI=1/C8H14O3/c1-2-3-4-7(9)5-6-8(10)11/h2-6H2,1H3,(H,10,11)
3.InChIKey: RITBMTJPNSJVHF-UHFFFAOYAI
4.Std. InChI: InChI=1S/C8H14O3/c1-2-3-4-7(9)5-6-8(10)11/h2-6H2,1H3,(H,10,11)
5.Std. InChIKey: RITBMTJPNSJVHF-UHFFFAOYSA-N