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6090-15-9

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Basic Information
CAS No.: 6090-15-9
Name: 2,6-DIMETHYL-5-HEPTEN-2-OL
Article Data: 24
Molecular Structure:
Molecular Structure of 6090-15-9 (2,6-DIMETHYL-5-HEPTEN-2-OL)
Formula: C9H18O
Molecular Weight: 142.241
Synonyms: 2,6-Dimethyl-5-hepten-2-ol;2,6-Dimethyl-6-hydroxy-2-heptene;
EINECS: 228-029-6
Density: 0.846 g/cm3
Boiling Point: 203.2 °C at 760 mmHg
Flash Point: 90.1 °C
PSA: 20.23000
LogP: 2.50370
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Specification

The 5-Hepten-2-ol, 2, 6-dimethyl-, with the CAS registry number 6090-15-9, is also known as 2, 6-Dimethyl-5-hepten-2-ol. Its EINECS registry number is 228-029-6. This chemical's molecular formula is C9H18O and molecular weight is 142.24. What's more, its IUPAC name is 2, 6-Dimethylhept-5-en-2-ol.

Physical properties about 5-Hepten-2-ol, 2, 6-dimethyl- are: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.79; (4)ACD/LogD (pH 7.4): 2.79; (5)ACD/BCF (pH 5.5): 77.66; (6)ACD/BCF (pH 7.4): 77.66; (7)ACD/KOC (pH 5.5): 784.57; (8)ACD/KOC (pH 7.4): 784.57; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 45.14 cm3; (15)Molar Volume: 168 cm3; (16)Polarizability: 17.89×10-24 cm3; (17)Surface Tension: 27.6 dyne/cm; (18)Density: 0.846 g/cm3; (19)Flash Point: 90.1 °C; (20)Enthalpy of Vaporization: 51.12 kJ/mol; (21)Boiling Point: 203.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0683 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OC(C)(C)CC/C=C(/C)C
(2) InChI: InChI=1/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3
(3) InChIKey: URIIVOSFQJXLPT-UHFFFAOYAN

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 795, 1975.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 795, 1975.