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126-64-7 | 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate
CAS No: 126-64-7 Catalog No: AG000QOT MDL No:MFCD00048302
Product Description
Catalog Number:
AG000QOT
Chemical Name:
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate
CAS Number:
126-64-7
Molecular Formula:
C17H22O2
Molecular Weight:
258.3554
MDL Number:
MFCD00048302
IUPAC Name:
3,7-dimethylocta-1,6-dien-3-yl benzoate
InChI:
InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3
InChI Key:
BTJXBZZBBNNTOV-UHFFFAOYSA-N
SMILES:
C=CC(OC(=O)c1ccccc1)(CCC=C(C)C)C
EC Number:
204-796-2
NSC Number:
71926
FEMA Number:
2638
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.162g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.361g/mol
Monoisotopic Mass:
258.162g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5
Literature
| Title | Journal |
|---|---|
| Fragrance material review on linalyl benzoate. | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20030701 |
| Fragrance material review on linalyl cinnamate. | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20030701 |
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