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114361-44-3 | Oxiranepropanoic acid, 3-methyl-, trans- (9CI)
CAS No: 114361-44-3 Catalog No: AG000B5U MDL No:
Product Description
Catalog Number:
AG000B5U
Chemical Name:
Oxiranepropanoic acid, 3-methyl-, trans- (9CI)
CAS Number:
114361-44-3
Molecular Formula:
C6H10O3
Molecular Weight:
130.1418
IUPAC Name:
3-(3-methyloxiran-2-yl)propanoic acid
InChI:
InChI=1S/C6H10O3/c1-4-5(9-4)2-3-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)
InChI Key:
JWCQRABBOPOKRG-UHFFFAOYSA-N
SMILES:
C[C@@H]1O[C@H]1CCC(=O)O
Properties
Complexity:
122
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
130.063g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
130.143g/mol
Monoisotopic Mass:
130.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
Literature
| Title | Journal |
|---|---|
| (-)-3 beta,4 beta-epoxyvalerenic acid from Valeriana officinalis. | Planta medica 20020701 |
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