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Hexanoic acid,2,2-dimethyl-

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Name

Hexanoic acid,2,2-dimethyl-

EINECS N/A
CAS No. 813-72-9 Density 0.928 g/cm3
PSA 37.30000 LogP 2.28740
Solubility N/A Melting Point -21.25°C (estimate)
Formula C8H16O2 Boiling Point 227.7 °C at 760 mmHg
Molecular Weight 144.214 Flash Point 102.5 °C
Transport Information 3265 Appearance N/A
Safety 26-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 813-72-9 (2,2-DIMETHYLHEXANOIC ACID) Hazard Symbols IrritantXi
Synonyms

Caproicacid, a,a-dimethyl- (4CI);2,2-Dimethylhexanoic acid;

Article Data 5

Hexanoic acid,2,2-dimethyl- Specification

The CAS register number of Hexanoic acid,2,2-dimethyl- is 813-72-9. It also can be called as 2,2-dimethyl-hexanoic acid and the systematic name about this chemical is 2,2-dimethylhexanoic acid. The molecular formula about this chemical is C8H16O2 and the molecular weight is 144.21.

Physical properties about Hexanoic acid,2,2-dimethyl- are: (1)ACD/LogP: 2.54; (2)ACD/LogD (pH 5.5): 1.81; (3)ACD/LogD (pH 7.4): 0.02; (4)ACD/BCF (pH 5.5): 9.28; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 106.31; (7)ACD/KOC (pH 7.4): 1.74; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 26.3Å2; (12)Index of Refraction: 1.436; (13)Molar Refractivity: 40.64 cm3; (14)Molar Volume: 155.2 cm3; (15)Polarizability: 16.11x10-24cm3; (16)Surface Tension: 31.3 dyne/cm; (17)Enthalpy of Vaporization: 51.14 kJ/mol; (18)Boiling Point: 227.7 °C at 760 mmHg; (19)Vapour Pressure: 0.0275 mmHg at 25°C.

Uses of Hexanoic acid,2,2-dimethyl-: it can be used to produce 3,3-dimethyl-heptan-2-one with methyllithium at temperature of -10 °C. This reaction will need solvent diethyl ether with reaction time of 3 hours. The yield is about 90.5%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(C)(CCCC)C
(2)InChI: InChI=1/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)
(3)InChIKey: YTTWDTVYXAEAJA-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)
(5)Std. InChIKey: YTTWDTVYXAEAJA-UHFFFAOYSA-N

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