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cis-3-Methyl-4-octanolide

CAT: 0572-TRC-M389290-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M389290-100MGSize:100 mg
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CAS Number
55013-32-6
Hazard Statement
No Data Available
Smiles
CCCC[C@H]1OC(=O)C[C@H]1C
Molecular Formula
C9 H16 O2
Molecular Weight
156.222
InChI
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
Additionnal Information
IUPAC name: (4R,5R)-5-butyl-4-methyloxolan-2-one

Chemical Information

2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-

(Z)-Oak lactone is a gamma-lactone.

CAS Number55013-32-6
PubChem CID41285
IUPAC Name(4R,5R)-5-butyl-4-methyloxolan-2-one
Molecular FormulaC9H16O2
Molecular Weight156.22
XLogP2.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count11
Formal Charge0
Complexity142
SMILES
CCCC[C@@H]1[C@@H](CC(=O)O1)C
InChI
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKey
WNVCMFHPRIBNCW-HTQZYQBOSA-N
Chemical Structure
2D Structure
2D structure of 2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-
CAS: 55013-32-6
CID: 41285
Formula: C9H16O2
MW: 156.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight156.22
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass156.115029749
Monoisotopic Mass156.115029749
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity142
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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