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137942-31-5 | Oxiranecarboxylic acid, 3-butyl-, methyl ester, (2R,3S)-rel- (9CI)
CAS No: 137942-31-5 Catalog No: AG0017P0 MDL No:
Product Description
Catalog Number:
AG0017P0
Chemical Name:
Oxiranecarboxylic acid, 3-butyl-, methyl ester, (2R,3S)-rel- (9CI)
CAS Number:
137942-31-5
Molecular Formula:
C8H14O3
Molecular Weight:
158.1950
IUPAC Name:
methyl (2R,3S)-3-butyloxirane-2-carboxylate
InChI:
InChI=1S/C8H14O3/c1-3-4-5-6-7(11-6)8(9)10-2/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
InChI Key:
PWCHCSPGSPYCEF-NKWVEPMBSA-N
SMILES:
CCCC[C@@H]1O[C@H]1C(=O)OC
Properties
Complexity:
144
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
158.094g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
158.197g/mol
Monoisotopic Mass:
158.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
38.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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