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114390-64-6 | Butanoic acid, 2-hydroxy-, 1-methyl-2-buten-1-yl ester
CAS No: 114390-64-6 Catalog No: AG000B8L MDL No:
Product Description
Catalog Number:
AG000B8L
Chemical Name:
Butanoic acid, 2-hydroxy-, 1-methyl-2-buten-1-yl ester
CAS Number:
114390-64-6
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
IUPAC Name:
pent-3-en-2-yl 2-hydroxybutanoate
InChI:
InChI=1S/C9H16O3/c1-4-6-7(3)12-9(11)8(10)5-2/h4,6-8,10H,5H2,1-3H3
InChI Key:
NOJWFILGEBERJS-UHFFFAOYSA-N
SMILES:
CC=CC(OC(=O)C(CC)O)C
Properties
Complexity:
163
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:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
1.7
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