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79-78-7 | 1,6-Heptadien-3-one,1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
CAS No: 79-78-7 Catalog No: AG005H8Z MDL No:
Product Description
Catalog Number:
AG005H8Z
Chemical Name:
1,6-Heptadien-3-one,1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
CAS Number:
79-78-7
Molecular Formula:
C16H24O
Molecular Weight:
232.3612
IUPAC Name:
(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
InChI:
InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+
InChI Key:
FXCYGAGBPZQRJE-ZHACJKMWSA-N
SMILES:
C=CCCC(=O)C=CC1C(=CCCC1(C)C)C
EC Number:
201-225-9
FEMA Number:
2033
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
232.183g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.367g/mol
Monoisotopic Mass:
232.183g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Fragrance material review on allyl alpha-ionone. | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20070101 |
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