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1-Penten-3-one,1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

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Name

1-Penten-3-one,1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

EINECS 204-843-7
CAS No. 127-43-5 Density 0,94 g/cm3
PSA 17.07000 LogP 4.04830
Solubility N/A Melting Point N/A
Formula C14H22O Boiling Point 301 °C at 760 mmHg
Molecular Weight 206.328 Flash Point 130.8 °C
Transport Information N/A Appearance N/A
Safety 23-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 127-43-5 (BETA-N-METHYLIONONE) Hazard Symbols N/A
Synonyms

Raldeine;

Article Data 1

1-Penten-3-one,1-(2,6,6-trimethyl-1-cyclohexen-1-yl)- Specification

The 1-Penten-3-one,1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, with the CAS registry number of 127-43-5, is also known as Raldeine. It belongs to the product category of Ketone Flavor. Its EINECS registry number is 204-843-7. Its molecular formula is C14H22O and molecular weight is 206.32. What's more, its IUPAC name is 1-(2,6,6-Trimethylcyclohexen-1-yl)pent-1-en-3-one.

Physical properties about the 1-Penten-3-one,1-(2,6,6-trimethyl-1-cyclohexen-1-yl)- are: (1)ACD/LogP: 4.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.38; (4)ACD/LogD (pH 7.4): 4.38; (5)ACD/BCF (pH 5.5): 1264.25; (6)ACD/BCF (pH 7.4): 1264.25; (7)ACD/KOC (pH 5.5): 5779.52; (8)ACD/KOC (pH 7.4): 5779.52; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 66.33 cm3; (15)Molar Volume: 220.1 cm3; (16)Surface Tension: 33.7 dyne/cm; (17)Density: 0.937 g/cm3; (18)Flash Point: 130.8 °C; (19)Enthalpy of Vaporization: 54.12 kJ/mol; (20)Boiling Point: 301 °C at 760 mmHg; (21)Vapour Pressure: 0.00108 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
You should not breathe the gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and contact it with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C=C/C1=C(/CCCC1(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/h8-9H,5-7,10H2,1-4H3
(3) InChIKey: LMWNGLDCJDIIBR-UHFFFAOYAR

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