Summary

IMPPAT Phytochemical identifier: IMPHY016956

Phytochemical name: 2-Phenylethyl pivalate

Synonymous chemical names:
phenylethyl pivalate

External chemical identifiers:
CID:105516, ChEBI:87336, ZINC:ZINC000002575100, SureChEMBL:SCHEMBL290872

---

Chemical structure information

SMILES:
O=C(C(C)(C)C)OCCc1ccccc1

InChI:
InChI=1S/C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3

InChIKey:
DPVYDTACPLLHCF-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C)C))OCCcccccc6

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

NP-Likeness score: -0.214

---

Chemical structure download