CAS 43052-87-5|(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one|α-damascone|(2E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one|4-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-one|1-(2,6,6...

General Information

Structure

Molecular Formula

C₁₃H₂₀O

Molecular Mass

192.2973

Exact Mass

192.15141526

Charge

InChI

InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+

InChIKey

CRIGTVCBMUKRSL-FNORWQNLSA-N

Canonic Smiles

C/C=C/C(=O)C1C(=CCCC1(C)C)C

Isomeric Smiles

C1(C(=CCCC1(C)C)C)C(=O)/C=C/C

Calculated Properties

JChem

LogD (pH = 7.4)

3.83

LogD (pH = 5.5)

3.83

Log P

3.83

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

16.82

Polar Surface Area

17.07

Polarizability

23.06

Molar Refractivity

62.14

LOG S

-3.59

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one4-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-onealpha-Damascone1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-trans-2-Buten-1-oneTMCHB1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butenone

IUPAC Traditional name

α-damascone

IUPAC name

(2E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one

Names and Identifiers

Registration numbers

PubChem CID

5366077

PubChem SID

16210739185240196

IEDB Database

112872