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115-99-1 | 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-formate
CAS No: 115-99-1 Catalog No: AG000FLF MDL No:MFCD00046140
Product Description
Catalog Number:
AG000FLF
Chemical Name:
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-formate
CAS Number:
115-99-1
Molecular Formula:
C11H18O2
Molecular Weight:
182.2594
MDL Number:
MFCD00046140
IUPAC Name:
3,7-dimethylocta-1,6-dien-3-yl formate
InChI:
InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3
InChI Key:
JZOCDHMHLGUPFI-UHFFFAOYSA-N
SMILES:
O=COC(CCC=C(C)C)(C=C)C
EC Number:
204-120-6
NSC Number:
46116
FEMA Number:
2642
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.131g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
182.263g/mol
Monoisotopic Mass:
182.131g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Poisoning by lavandin extract in a 18-month-old boy. | Clinical toxicology (Philadelphia, Pa.) 20080401 |
| Fragrance material review on linalyl formate. | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20030701 |
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