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88606-56-8 | Butanoic acid, 3-methyl-, 3-chloropropyl ester
CAS No: 88606-56-8 Catalog No: AG004AI3 MDL No:
Product Description
Catalog Number:
AG004AI3
Chemical Name:
Butanoic acid, 3-methyl-, 3-chloropropyl ester
CAS Number:
88606-56-8
Molecular Formula:
C8H15ClO2
Molecular Weight:
178.6565
IUPAC Name:
3-chloropropyl 3-methylbutanoate
InChI:
InChI=1S/C8H15ClO2/c1-7(2)6-8(10)11-5-3-4-9/h7H,3-6H2,1-2H3
InChI Key:
CDGGZKUYRMMQFA-UHFFFAOYSA-N
SMILES:
ClCCCOC(=O)CC(C)C
Properties
Complexity:
113
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.076g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.656g/mol
Monoisotopic Mass:
178.076g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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