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127-51-5 | 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
CAS No: 127-51-5 Catalog No: AG000WIT MDL No:MFCD00034582
Product Description
Catalog Number:
AG000WIT
Chemical Name:
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
CAS Number:
127-51-5
Molecular Formula:
C14H22O
Molecular Weight:
206.3239
MDL Number:
MFCD00034582
IUPAC Name:
(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
InChI:
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+
InChI Key:
JRJBVWJSTHECJK-PKNBQFBNSA-N
SMILES:
CC1=CCCC(C1C=C(C(=O)C)C)(C)C
FEMA Number:
2714
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
206.167g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
206.329g/mol
Monoisotopic Mass:
206.167g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Fragrance contact dermatitis in Korea: a joint study. | Contact dermatitis 20051201 |
| Biotransformation of alpha-isomethylionone to 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)propan-2-one. | Bioscience, biotechnology, and biochemistry 20040501 |
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