Summary

IMPPAT Phytochemical identifier: IMPHY016245

Phytochemical name: 2-Isopropyl-1-methoxy-4-methylbenzene

Synonymous chemical names:
2-isopropyl-1-methoxy-4-methylbenezene, isothymol methyl ether

External chemical identifiers:
CID:161716, ChEBI:167341, ZINC:ZINC000006070573, FDASRS:967E4VC54K, SureChEMBL:SCHEMBL10238859, MolPort-006-126-306

---

Chemical structure information

SMILES:
COc1ccc(cc1C(C)C)C

InChI:
InChI=1S/C11H16O/c1-8(2)10-7-9(3)5-6-11(10)12-4/h5-8H,1-4H3

InChIKey:
CVUAHQAQHICPSF-UHFFFAOYSA-N

DeepSMILES:
COcccccc6CC)C))))C

Functional groups:
cOC

---

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: Cumenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: -0.553

---

Chemical structure download