Summary

IMPPAT Phytochemical identifier: IMPHY016820

Phytochemical name: Phenyl ethyl 3-methyl butanoate

Synonymous chemical names:
phenyl ethyl 3-methyl butanoate

External chemical identifiers:
CID:12337624, SureChEMBL:SCHEMBL1661290

---

Chemical structure information

SMILES:
CCOC(=O)C(c1ccccc1)C(C)C

InChI:
InChI=1S/C13H18O2/c1-4-15-13(14)12(10(2)3)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3

InChIKey:
BQNDZTHGVMCJFR-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)Ccccccc6))))))CC)C

Functional groups:
COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylpropanes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.422

---

Chemical structure download