4-Heptanol, 4-methyl- supplier

Name
4-METHYL-4-HEPTANOL
EINECS
CAS No. 598-01-6
Article Data7
CAS DataBase
Density 0.823g/cm³
Solubility
Melting Point -82°C
Formula C₈H₁₈O
Boiling Point 161 °C at 760 mmHg
Molecular Weight 130.23
Flash Point 60.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Hydroxy-4-methylheptane;4-Methyl-4-heptanol;NSC 71544;
PSA 20.23000
LogP 2.33760

4-Heptanol, 4-methyl- Specification

The 4-Heptanol, 4-methyl-, with CAS registry number 598-01-6, has the systematic name of 4-methylheptan-4-ol. Besides this, it is also called 4-Hydroxy-4-methylheptane. And the chemical formula of this chemical is C₈H₁₈O.

Physical properties of 4-Heptanol, 4-methyl-: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 59.22; (6)ACD/BCF (pH 7.4): 59.22; (7)ACD/KOC (pH 5.5): 646.15; (8)ACD/KOC (pH 7.4): 646.15; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.427; (14)Molar Refractivity: 40.61 cm³; (15)Molar Volume: 158.1 cm³; (16)Polarizability: 16.1×10^-24cm³; (17)Surface Tension: 27.5 dyne/cm; (18)Density: 0.823 g/cm³; (19)Flash Point: 60.6 °C; (20)Enthalpy of Vaporization: 46.3 kJ/mol; (21)Boiling Point: 161 °C at 760 mmHg; (22)Vapour Pressure: 0.807 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(C)(CCC)CCC
(2)InChI: InChI=1/C8H18O/c1-4-6-8(3,9)7-5-2/h9H,4-7H2,1-3H3
(3)InChIKey: IQXKGRKRIRMQCQ-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H18O/c1-4-6-8(3,9)7-5-2/h9H,4-7H2,1-3H3
(5)Std. InChIKey: IQXKGRKRIRMQCQ-UHFFFAOYSA-N

Product Name

4-METHYL-4-HEPTANOL

4-Heptanol, 4-methyl- Specification

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