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29415-99-4 | 3-Pentanol, 3-ethyl-, 3-formate
CAS No: 29415-99-4 Catalog No: AG002YAD MDL No:
Product Description
Catalog Number:
AG002YAD
Chemical Name:
3-Pentanol, 3-ethyl-, 3-formate
CAS Number:
29415-99-4
Molecular Formula:
C8H16O2
Molecular Weight:
144.2114
IUPAC Name:
3-ethylpentan-3-ol;formic acid
InChI:
InChI=1S/C7H16O.CH2O2/c1-4-7(8,5-2)6-3;2-1-3/h8H,4-6H2,1-3H3;1H,(H,2,3)
InChI Key:
VSMGBWWRTYCYTE-UHFFFAOYSA-N
SMILES:
CCC(OC=O)(CC)CC
Properties
Complexity:
57.4
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.126g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
162.229g/mol
Monoisotopic Mass:
162.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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