3,3-Dimethylheptane supplier

Name
3,3-Dimethylheptane
EINECS
CAS No. 4032-86-4
Article Data1
CAS DataBase
Density 0.724 g/cm³
Solubility 302.8ug/L(temperature not stated)
Melting Point -102.17°C (estimate)
Formula C₉H₂₀
Boiling Point 137.1 °C at 760 mmHg
Molecular Weight 128.258
Flash Point 27.2 °C
Transport Information 3295
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Heptane, 3,3-dimethyl-;
PSA 0.00000
LogP 3.61280

3,3-Dimethylheptane Specification

The CAS register number of 3,3-Dimethylheptane is 4032-86-4. It also can be called as Heptane, 3,3-dimethyl- and the IUPAC name about this chemical is 3,3-dimethylheptane. The molecular formula about this chemical is C₉H₂₀ and the molecular weight is 128.26.

Physical properties about 3,3-Dimethylheptane are: (1)ACD/LogP: 5.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.17; (4)ACD/LogD (pH 7.4): 5.17; (5)ACD/BCF (pH 5.5): 5018.64; (6)ACD/BCF (pH 7.4): 5018.64; (7)ACD/KOC (pH 5.5): 15505.01; (8)ACD/KOC (pH 7.4): 15505.01; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.408; (11)Molar Refractivity: 43.71 cm³; (12)Molar Volume: 177.1 cm³; (13)Polarizability: 17.32x10^-24cm³; (14)Surface Tension: 22.3 dyne/cm; (15)Flash Point: 27.2 °C; (16)Enthalpy of Vaporization: 35.9 kJ/mol; (17)Boiling Point: 137.1 °C at 760 mmHg; (18)Vapour Pressure: 8.88 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-chloro-2-methyl-butane at ambient temperature. This reaction will also produce 2-methyl-butane and 2,3-dimethyl-heptane. It will need reagent AlCl₃, (C₄H₉)₄Si and solvent CH₂Cl₂. The reaction time is 15 min. The yield is about 35%.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(CC)CCCC
(2)InChI: InChI=1/C9H20/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3
(3)InChIKey: BVAKDOXCVSMKHE-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H20/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3
(5)Std. InChIKey: BVAKDOXCVSMKHE-UHFFFAOYSA-N

Product Name

3,3-Dimethylheptane

3,3-Dimethylheptane Specification

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