3-Heptanone,2,2-dimethyl- supplier

Name
2,2-DIMETHYL-3-HEPTANONE
EINECS
CAS No. 19078-97-8
Article Data3
CAS DataBase
Density 0.816 g/cm³
Solubility
Melting Point
Formula C₉H₁₈O
Boiling Point 170.6 °C at 760 mmHg
Molecular Weight 142.241
Flash Point 45 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2,2-Dimethylheptan-3-one;Butyl tert-butyl ketone;2,2-Dimethyl-3-heptanone;
PSA 17.07000
LogP 2.79180

3-Heptanone,2,2-dimethyl- Specification

The 3-Heptanone,2,2-dimethyl-, with the CAS registry number 19078-97-8, is also known as 2,2-Dimethyl-3-heptanone. This chemical's molecular formula is C₉H₁₈O and molecular weight is 142.24. What's more, its IUPAC name is 2,2-dimethylheptan-3-one.

Physical properties of 3-Heptanone,2,2-dimethyl- are: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/BCF (pH 5.5): 62.43; (5)ACD/KOC (pH 5.5): 671.04; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 17.07 Å²; (10)Index of Refraction: 1.416; (11)Molar Refractivity: 43.74 cm³; (12)Molar Volume: 174.2 cm³; (13)Polarizability: 17.33×10^-24cm³; (14)Surface Tension: 25.1 dyne/cm; (15)Density: 0.816 g/cm³; (16)Flash Point: 45 °C; (17)Enthalpy of Vaporization: 40.7 kJ/mol; (18)Boiling Point: 170.6 °C at 760 mmHg; (19)Vapour Pressure: 1.45 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(=O)C(C)(C)C
(2)InChI: InChI=1S/C9H18O/c1-5-6-7-8(10)9(2,3)4/h5-7H2,1-4H3
(3)InChIKey: ZLMHETMAEHQFHK-UHFFFAOYSA-N

Product Name

2,2-DIMETHYL-3-HEPTANONE

3-Heptanone,2,2-dimethyl- Specification

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