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3274-29-1

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Basic Information
CAS No.: 3274-29-1
Name: 2-ETHYLHEPTANOIC ACID
Article Data: 25
Molecular Structure:
Molecular Structure of 3274-29-1 (2-ETHYLHEPTANOIC ACID)
Formula: C9H18O2
Molecular Weight: 158.241
Synonyms: 2-Ethylheptanoicacid;3-Octanecarboxylic acid;2-Ethylheptansaure;
EINECS: 221-902-2
Density: 0.919 g/cm3
Boiling Point: 253.4 °C at 760 mmHg
Flash Point: 129.7 °C
PSA: 37.30000
LogP: 2.67750
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Specification

The CAS register number of Heptanoic acid,2-ethyl- is 3274-29-1. It also can be called as 3-Octanecarboxylic acid and the IUPAC name about this chemical is 2-ethylheptanoic acid. The molecular formula about this chemical is C9H18O2 and the molecular weight is 158.24.

Physical properties about Heptanoic acid,2-ethyl- are: (1)ACD/LogP: 3.25; (2)ACD/LogD (pH 5.5): 2.49; (3)ACD/LogD (pH 7.4): 0.7; (4)ACD/BCF (pH 5.5): 30.02; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 241.21; (7)ACD/KOC (pH 7.4): 3.91; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.439; (13)Molar Refractivity: 45.26 cm3; (14)Molar Volume: 172 cm3; (15)Polarizability: 17.94x10-24cm3; (16)Surface Tension: 32 dyne/cm; (17)Density: 0.919 g/cm3; (18)Flash Point: 129.7 °C; (19)Enthalpy of Vaporization: 54.04 kJ/mol; (20)Boiling Point: 253.4 °C at 760 mmHg; (21)Vapour Pressure: 0.0057 mmHg at 25 °C.

Preparation: this chemical can be prepared by 2-ethyl-heptan-1-ol. This reaction will need reagents of Oxone(R), TEMPO, KBr and solvent of acetonitrile. This reaction needs catalytic agent of methyltrioxorhenium. The reaction time is 4 hours with reaction temperature of 0 °C. The yield is about 54%.

Heptanoic acid,2-ethyl- can be prepared by 2-ethyl-heptan-1-ol.

Uses of Heptanoic acid,2-ethyl-: it can be used to produce 2-ethyl-heptan-1-ol. This reaction will need reagents of lithium alanate, diethyl ether.

Heptanoic acid,2-ethyl- can be used to produce 2-ethyl-heptan-1-ol.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(CCCCC)CC
(2)InChI: InChI=1/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
(3)InChIKey: DYWSVUBJGFTOQC-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
(5)Std. InChIKey: DYWSVUBJGFTOQC-UHFFFAOYSA-N