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127678-99-3 | Propanoic acid, 3-hydroxy-, 2-methylpropyl ester
CAS No: 127678-99-3 Catalog No: AG000XAC MDL No:
Product Description
Catalog Number:
AG000XAC
Chemical Name:
Propanoic acid, 3-hydroxy-, 2-methylpropyl ester
CAS Number:
127678-99-3
Molecular Formula:
C7H14O3
Molecular Weight:
146.1843
IUPAC Name:
2-methylpropyl 3-hydroxypropanoate
InChI:
InChI=1S/C7H14O3/c1-6(2)5-10-7(9)3-4-8/h6,8H,3-5H2,1-2H3
InChI Key:
PHYFMVMFEQTCTR-UHFFFAOYSA-N
SMILES:
OCCC(=O)OCC(C)C
Properties
Complexity:
99
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
146.094g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
146.186g/mol
Monoisotopic Mass:
146.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| Prediction of novel synthetic pathways for the production of desired chemicals. | BMC systems biology 20100101 |
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