CAS No.23726-92-3,(Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	23726-92-3
Name:	(Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
Article Data:	5

Formula:	C₁₃H₂₀O
Molecular Weight:	192.301
Synonyms:	2-Buten-1-one,1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (Z)- (8CI);(Z)-b-Damascone;
EINECS:	245-843-7
Density:	0.907 g/cm³
Boiling Point:	271.2 ºC at 760 mmHg
Flash Point:	108 ºC
Solubility:	192.3mg/L(temperature not stated)
Hazard Symbols:	Xi
Risk Codes:	43
Safety:	36/37
PSA:	17.07000
LogP:	3.65820

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Specification

The IUPAC name of (Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one is (Z)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one. With the CAS registry number 23726-92-3, it is also named as cis-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one. The product's EINECS is 245-842-1. It should be stored at 2-8 °C. In addition, its molecular formula is C₁₃H₂₀O and molecular weight is 192.30.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.4; (4)ACD/LogD (pH 7.4): 4.4; (5)ACD/BCF (pH 5.5): 1294.73; (6)ACD/BCF (pH 7.4): 1294.73; (7)ACD/KOC (pH 5.5): 5878.89; (8)ACD/KOC (pH 7.4): 5878.89; (9)H bond acceptors: 1; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 59.82 cm³; (15)Molar Volume: 212 cm³; (16)Polarizability: 23.71×10^-24cm³; (17)Surface Tension: 28.6 dyne/cm; (18)Density: 0.907 g/cm³; (19)Flash Point: 108 °C; (20)Enthalpy of Vaporization: 50.94 kJ/mol; (21)Boiling Point: 271.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00655 mmHg at 25 °C.

Preparation of (Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one: this chemical can be prepared by beta-damascol.

This reaction needs MnO₂. The yield is 64 %.

When you are using this chemical, please be cautious about it as the following: it may cause sensitization by skin contact. Please wear suitable protective clothing and gloves when use it.

People can use the following data to convert to the molecule structure.
SMILES:O=C(/C1=C(/CCCC1(C)C)C)\C=C/C
InChI:InChI=1/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5-
InChIKey:BGTBFNDXYDYBEY-ALCCZGGFBK
Std. InChI:InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5-
Std. InChIKey:BGTBFNDXYDYBEY-ALCCZGGFSA-N