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473-54-1

Basic Information
CAS No.: 473-54-1
Name: PINANOL 85
Article Data: 17
Molecular Structure:
Molecular Structure of 473-54-1 (PINANOL 85)
Formula: C10H18O
Molecular Weight: 154.252
Synonyms: 2-Pinanol(6CI,7CI,8CI);2,6,6-Trimethylbicyclo[3.1.1]heptan-2-ol;
EINECS: 207-466-6
Density: 0.969 g/cm3
Boiling Point: 203.1 °C at 760 mmHg
Flash Point: 80.8 °C
PSA: 20.23000
LogP: 2.19350
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  • 473-54-1  CAS NO.473-54-1

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    473-54-1 CAS NO.473-54-1

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Specification

The Bicyclo[3.1.1]heptan-2-ol,2,6,6-trimethyl-, with the CAS registry number 473-54-1, is also known as 2-Pinanol. Its EINECS registry number is 207-466-6. This chemical's molecular formula is C10H18O and molecular weight is 154.2493. What's more, its IUPAC name is 4,6,6-Trimethylbicyclo[3.1.1]heptan-4-ol.

Physical properties about Bicyclo[3.1.1]heptan-2-ol,2,6,6-trimethyl- are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 74.81; (6)ACD/BCF (pH 7.4): 74.81; (7)ACD/KOC (pH 5.5): 763.83; (8)ACD/KOC (pH 7.4): 763.83; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 45.85 cm3; (15)Molar Volume: 159 cm3; (16)Polarizability: 18.18×10-24 cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 0.969 g/cm3; (19)Flash Point: 80.8 °C; (20)Enthalpy of Vaporization: 51.11 kJ/mol; (21)Boiling Point: 203.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0684 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OC2(C)CCC1CC2C1(C)C
(2) InChI: InChI=1/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3
(3) InChIKey: YYWZKGZIIKPPJZ-UHFFFAOYAT