1-Penten-3-one,1-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (1E)- supplier

Name
FEMA 2597
EINECS 204-842-1
CAS No. 127-42-4
Density 0.928 g/cm³
Solubility
Melting Point
Formula C₁₄H₂₂O
Boiling Point 285.1 °C at 760 mmHg
Molecular Weight 206.3239
Flash Point 122 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (1E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one;
PSA 17.07000
LogP 3.76010

1-Penten-3-one,1-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (1E)- Specification

The 1-Penten-3-one,1-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (1E)-, with the CAS registry number of 127-42-4, is also known as (1E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one. Its EINECS registry number is 204-842-1. Its molecular formula is C₁₄H₂₂O and molecular weight is 206.32. What's more, its IUPAC name is (E)-1-(2,6,6-Trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.

Physical properties about the 1-Penten-3-one,1-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (1E)- are: (1)ACD/LogP: 4.39; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 17.07 Å²; (7)Index of Refraction: 1.509; (8)Molar Refractivity: 66.34 cm³; (9)Molar Volume: 222.1 cm³; (10)Surface Tension: 32.9 dyne/cm; (11)Density: 0.928 g/cm³; (12)Flash Point: 122 °C; (13)Enthalpy of Vaporization: 52.41 kJ/mol; (14)Boiling Point: 285.1 °C at 760 mmHg; (15)Vapour Pressure: 0.00286 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(\C=C\C1C(=C/CCC1(C)C)\C)CC
(2) InChI: InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+
(3) InChIKey: VPKMGDRERYMTJX-CMDGGOBGBY

Product Name

FEMA 2597

1-Penten-3-one,1-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (1E)- Specification

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