Product Name

  • Name

    (Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one

  • EINECS 245-843-7
  • CAS No. 23726-92-3
  • Article Data5
  • CAS DataBase
  • Density 0.907 g/cm3
  • Solubility 192.3mg/L(temperature not stated)
  • Melting Point
  • Formula C13H20O
  • Boiling Point 271.2 ºC at 760 mmHg
  • Molecular Weight 192.301
  • Flash Point 108 ºC
  • Transport Information
  • Appearance
  • Safety 36/37
  • Risk Codes 43
  • Molecular Structure Molecular Structure of 23726-92-3 ((Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one)
  • Hazard Symbols IrritantXi
  • Synonyms 2-Buten-1-one,1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (Z)- (8CI);(Z)-b-Damascone;
  • PSA 17.07000
  • LogP 3.65820

(Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one 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

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