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113997-03-8 | 5-Hexenoic acid, 3-hydroxy-3-methyl-, ethyl ester
CAS No: 113997-03-8 Catalog No: AG000A9C MDL No:
Product Description
Catalog Number:
AG000A9C
Chemical Name:
5-Hexenoic acid, 3-hydroxy-3-methyl-, ethyl ester
CAS Number:
113997-03-8
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
IUPAC Name:
ethyl 3-hydroxy-3-methylhex-5-enoate
InChI:
InChI=1S/C9H16O3/c1-4-6-9(3,11)7-8(10)12-5-2/h4,11H,1,5-7H2,2-3H3
InChI Key:
YBIXBLXWQMESSO-UHFFFAOYSA-N
SMILES:
CC(CC=C)(CC(=O)OCC)O
Properties
Complexity:
165
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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