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88974-44-1 | 1,6-Heptadien-4-ol, 4-methyl-, acetate
CAS No: 88974-44-1 Catalog No: AG0045RC MDL No:
Product Description
Catalog Number:
AG0045RC
Chemical Name:
1,6-Heptadien-4-ol, 4-methyl-, acetate
CAS Number:
88974-44-1
Molecular Formula:
C10H18O3
Molecular Weight:
186.2481
IUPAC Name:
acetic acid;4-methylhepta-1,6-dien-4-ol
InChI:
InChI=1S/C8H14O.C2H4O2/c1-4-6-8(3,9)7-5-2;1-2(3)4/h4-5,9H,1-2,6-7H2,3H3;1H3,(H,3,4)
InChI Key:
NYTQQARUZAKOCJ-UHFFFAOYSA-N
SMILES:
CC(=O)O.C=CCC(CC=C)(O)C
Properties
Complexity:
126
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.126g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
186.251g/mol
Monoisotopic Mass:
186.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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