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COCONUT Compound

1-Ethyl-2-methylbenzene

CNP0106326.0 · C9H12 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-Ethyl-2-methylbenzene
IUPAC Name1-ethyl-2-methyl-benzene
COCONUT IDCNP0106326.0
CAS611-14-3, 25550-14-5
InChIKeyHYFLWBNQFMXCPA-UHFFFAOYSA-N
InChIInChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
SMILESCCC1=CC=CC=C1C

Properties

Molecular FormulaC9H12
Molecular Weight120.19
Exact Mass120.09390
Log P (ALogP)2.56
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness-0.61

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassToluenes

Reported in GR-MAPs Plants

Crocus sativus as “Crocus sativus” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (8)

  1. 10.1007/S10600-009-9210-8
  2. 10.1007/S11306-015-0840-5
  3. 10.1016/S0045-6535(99)00015-6
  4. 10.1016/j.chroma.2008.12.095
  5. 10.1016/s0045-6535(99)00015-6
  6. 10.1021/JF60200A011
  7. 10.1021/JF60209A051
  8. 10.1021/JF990354D

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.