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20780-48-7

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Basic Information
CAS No.: 20780-48-7
Name: TETRAHYDROLINALYL ACETATE
Molecular Structure:
Molecular Structure of 20780-48-7 (TETRAHYDROLINALYL ACETATE)
Formula: C12H24O2
Molecular Weight: 200.3178
Synonyms: Tetrahydro linalyl acetate;
EINECS: 244-033-0
Density: 0.868 g/cm3
Boiling Point: 211.8 °C at 760 mmHg
Flash Point: 83.6 °C
Solubility: 1.58mg/L at 20℃
Appearance: colourless to light yellow liquid
PSA: 26.30000
LogP: 3.54450
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Specification

The 3-Octanol,3,7-dimethyl-, 3-acetate, with the CAS registry number 20780-48-7, is also known as Tetrahydro linalyl acetate. Its EINECS registry number is 244-033-0. This chemical's molecular formula is C12H24O2 and molecular weight is 200.3178. What's more, its systematic name is called 3,7-Dimethyloctan-3-yl acetate.

Physical properties about 3-Octanol,3,7-dimethyl-, 3-acetate are: (1)ACD/LogP: 4.41; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.41; (4)ACD/LogD (pH 7.4): 4.41; (5)ACD/BCF (pH 5.5): 1321.7; (6)ACD/BCF (pH 7.4): 1321.7; (7)ACD/KOC (pH 5.5): 5966.31; (8)ACD/KOC (pH 7.4): 5966.31; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 59.34 cm3; (15)Molar Volume: 230.5 cm3; (16)Polarizability: 23.52×10-24 cm3; (17)Surface Tension: 27.2 dyne/cm; (18)Density: 0.868 g/cm3; (19)Flash Point: 83.6 °C; (20)Enthalpy of Vaporization: 44.81 kJ/mol; (21)Boiling Point: 211.8 °C at 760 mmHg; (22)Vapour Pressure: 0.18 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(CCCC(C)C)(C)CC)C
(2) InChI: InChI=1/C12H24O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h10H,6-9H2,1-5H3
(3) InChIKey: RBKRCARRXLFUGJ-UHFFFAOYAC