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76729-91-4 | 1,6-Heptadien-3-ol, 2,6-dimethyl-, acetate
CAS No: 76729-91-4 Catalog No: AG005AC0 MDL No:
Product Description
Catalog Number:
AG005AC0
Chemical Name:
1,6-Heptadien-3-ol, 2,6-dimethyl-, acetate
CAS Number:
76729-91-4
Molecular Formula:
C11H20O3
Molecular Weight:
200.2747
IUPAC Name:
acetic acid;2,6-dimethylhepta-1,6-dien-3-ol
InChI:
InChI=1S/C9H16O.C2H4O2/c1-7(2)5-6-9(10)8(3)4;1-2(3)4/h9-10H,1,3,5-6H2,2,4H3;1H3,(H,3,4)
InChI Key:
OJLGUGDZACXDPW-UHFFFAOYSA-N
SMILES:
CC(=C)CCC(C(=C)C)O.CC(=O)O
Properties
Complexity:
167
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.141g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
200.278g/mol
Monoisotopic Mass:
200.141g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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