Summary

IMPPAT Phytochemical identifier: IMPHY016062

Phytochemical name: Sec-butylbenzene

Synonymous chemical names:
(1-methylpropyl)benzene

External chemical identifiers:
CID:8680, ChEMBL:CHEMBL27516, ChEBI:35097, FDASRS:B70I0RSX3J, SureChEMBL:SCHEMBL136376, MolPort-003-927-517

---

Chemical structure information

SMILES:
CCC(c1ccccc1)C

InChI:
InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

InChIKey:
ZJMWRROPUADPEA-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6))))))C

---

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-Likeness score: -0.571

---

Chemical structure download