Ketcher 08181511452D 1   1.00000     0.00000     0

 11 10  0     0  0            999 V2000
   11.2081   -5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9401   -5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8061   -5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6721   -5.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0741   -5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0741   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5381   -5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4041   -5.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2701   -5.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5381   -4.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4041   -6.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0     0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  7 10  2  0     0  0
  7  8  1  0     0  0
  8 11  1  0     0  0
  7  4  1  0     0  0
  9  8  1  0     0  0
M  END
> <ID>
CHEBI:87534

> <NAME>
3-methylbutyl 2-hydroxypropanoate

> <DEFINITION>
A carboxylic ester obtained by the formal condensation of the carboxy group of 2-hydroxypropanoic acid  with the hydroxy group of isoamylol.

> <STAR>
3

> <SYNONYM>
Isopentyl lactate; Isoamyl lactate

> <IUPAC_NAME>
3-methylbutyl 2-hydroxypropanoate

> <FORMULA>
C8H16O3

> <MASS>
160.21080

> <MONOISOTOPIC_MASS>
160.10994

> <CHARGE>
0

> <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

> <CAS_REGISTRY_NUMBER>
19329-89-6

> <REAXYS_REGISTRY_NUMBER>
1703537

> <CHEMIDPLUS>
19329-89-6

> <PUBMED_CITATION>
24830411

$$$$