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28219-60-5

Basic Information
CAS No.: 28219-60-5
Name: SANDALMYSORE CORE
Article Data: 8
Molecular Structure:
Molecular Structure of 28219-60-5 (SANDALMYSORE CORE)
Formula: C13H22O
Molecular Weight: 194.317
Synonyms: 2-Methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol;2-Methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;Fine sandal core;Sandal Mysore Core;Santalinol;
EINECS: 248-907-2
Density: 0.897 g/cm3
Boiling Point: 269.5 °C at 760 mmHg
Flash Point: 98.9 °C
Solubility: Soluble in organic solvents, insoluble in water.
Appearance: Clear colourless to slightly yellowish liquid.
PSA: 20.23000
LogP: 3.30750
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    Molecular Formula: C13H22O Formula Weight: 194.31318

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Specification

The 2-Methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol, with the CAS registry number 28219-60-5 and EINECS registry number 248-907-2, has the systematic name of (2E)-2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol. And the molecular formula of the chemical is C13H22O.

The characteristics of 2-Methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol are as followings: (1)ACD/LogP: 4.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.43; (4)ACD/LogD (pH 7.4): 4.43; (5)ACD/BCF (pH 5.5): 1380.13; (6)ACD/BCF (pH 7.4): 1380.13; (7)ACD/KOC (pH 5.5): 6153.94; (8)ACD/KOC (pH 7.4): 6153.94; (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: 1.478; (14)Molar Refractivity: 61.34 cm3; (15)Molar Volume: 216.4 cm3; (16)Polarizability: 24.32×10-24cm3; (17)Surface Tension: 28.5 dyne/cm; (18)Density: 0.897 g/cm3; (19)Flash Point: 98.9 °C; (20)Enthalpy of Vaporization: 58.94 kJ/mol; (21)Boiling Point: 269.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000961 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC/C(=C/CC1C(/C(=C\C1)C)(C)C)C
(2)InChI: InChI=1/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h5-6,12,14H,7-9H2,1-4H3/b10-5+
(3)InChIKey: MTVBNJVZZAQKRV-BJMVGYQFBU