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2-Buten-1-ol,2-ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- (28219-61-6)

Identification
Name:2-Buten-1-ol,2-ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
Synonyms:2-Ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol;2-Ethyl-4-(2',2',3-trimethylcyclopent-3'-enyl)but-2-enol;Bacdanol;Bangalol;Dartanol;Finanol;Levosandol;Radjanol;Sanjinol;
CAS:28219-61-6
EINECS: 248-908-8
Molecular Formula: C14H24O
Molecular Weight: 208.34
InChI: InChI=1/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3/b12-7+
Molecular Structure: (C14H24O) 2-Ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol;2-Ethyl-4-(2',2',3-trimethylcyclopent-3'...
Properties
Flash Point: 103.5°C
Density:0.916
Stability:Stable under normal temperatures and pressures.
Refractive index:1.4865-1.4885
Water Solubility:INSOLUBLE
Solubility:INSOLUBLE
Appearance:clear colorless to pale yellowish liquid
Specification:

The 2-Ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol, with its CAS registry number 28219-61-6, has the IUPAC name of (E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol. For being a kind of clear colorless to pale yellowish liquid, it is insoluble in water. Besides, its product categories are including Industrial/Fine Chemicals. What's more, you should avoid contacting with skin and eyes when you are using.

The characteristics of 2-Ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol are as follows: (1)ACD/LogP: 4.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.97; (4)ACD/LogD (pH 7.4): 4.97; (5)ACD/BCF (pH 5.5): 3497.4; (6)ACD/BCF (pH 7.4): 3497.4; (7)ACD/KOC (pH 5.5): 11973.12; (8)ACD/KOC (pH 7.4): 11973.12; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 65.98 cm3; (15)Molar Volume: 232.9 cm3; (16)Polarizability: 26.15×10-24 cm3; (17)Surface Tension: 28.9 dyne/cm; (18)Density: 0.894 g/cm3; (19)Flash Point: 103.5 °C; (20)Enthalpy of Vaporization: 61.1 kJ/mol; (21)Boiling Point: 287.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00028 mmHg at 25°C; (23)Exact Mass: 208.182715; (24)MonoIsotopic Mass: 208.182715; (25)Topological Polar Surface Area: 20.2; (26)Heavy Atom Count: 15; (27)Complexity: 271.

The production method of this chemical is below: Fistly, prepare the raw material of α-pinene and then go through the process of epoxidation with acetic acid to obtain epoxypinane; Secondly, with the effect of the lewis acid, it could produce campholenic aldehyde; Thirdly have the catalysis with alkali and then have condensation with butyraldehyde, and next go through the process of catalytic hydrogenation to convert into the product you need.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CCC(=CCC1CC=C(C1(C)C)C)CO
(2)Isomeric SMILES: CC/C(=C\CC1CC=C(C1(C)C)C)/CO
(3)InChI: InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3/b12-7+
(4)InChIKey: KHQDWCKZXLWDNM-KPKJPENVSA-N 

Flash Point: 103.5°C
Storage Temperature: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Safety Data
 

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