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Lactic acid isoamyl ester

CAT: 0127-OR919725Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
19329-89-6
MDL Number
MFCD00046638
Purity
98%
Smiles
CC(C)CCOC(=O)C(C)O

Chemical Information

Isoamyl lactate

3-methylbutyl 2-hydroxypropanoate is a carboxylic ester obtained by the formal condensation of the carboxy group of 2-hydroxypropanoic acid with the hydroxy group of isoamylol. It has a role as a metabolite. It is functionally related to an isoamylol and a 2-hydroxypropanoic acid.

CAS Number19329-89-6
PubChem CID86851
IUPAC Name3-methylbutyl 2-hydroxypropanoate
Molecular FormulaC8H16O3
Molecular Weight160.21
XLogP1.6
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity121
SMILES
CC(C)CCOC(=O)C(C)O
InChI
InChI=1S/C8H16O3/c1-6(2)4-5-11-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3
InChIKey
CRORGGSWAKIXSA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoamyl lactate
CAS: 19329-89-6
CID: 86851
Formula: C8H16O3
MW: 160.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.21
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass160.109944368
Monoisotopic Mass160.109944368
Topological Polar Surface Area46.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity121
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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