CAS 1687-64-5 2-Ethyl-6-methylphenol (HCID 519333)

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Basic information

CAS: 1687-64-5
Standard SMILES: CCc1cccc(C)c1O
InChIKey: CIRRFAQIWQFQSS-UHFFFAOYSA-N
Molecular formula: C9H12O
Average molar mass: 136.19 g/mol
Monoisotopic mass: 136.088815

Overview

6-Ethyl-o-cresol is a hydroxytoluene.

Names & identifiers

Preferred name: 2-Ethyl-6-methylphenol
IUPAC: 2-ethyl-6-methylphenol
English name: 2-Ethyl-6-methylphenol
Molecular formula: C9H12O
Molecular weight: 136.19

Names & synonyms

2-Ethyl-6-methylphenolPhenol, 2-ethyl-6-methyl-6-Ethyl-o-cresolo-Cresol, 6-ethyl-359WUC62RIUNII-359WUC62RIDTXSID80168596RefChem:86925DTXCID8091087681-418-6CIRRFAQIWQFQSS-UHFFFAOYSA-N1687-64-5

Show more names

BUTTPARK 121\08-232-Methyl-6-ethylphenol6-Methyl-2-ethylphenol2-ethyl-6-methylbenzenephenol3-Ethyl-2-hydroxytoluene, 6-Ethyl-o-cresol

MFCD009622922-ethyl-6-methyl-phenol6-ethyl-2-methylphenol2-ethyl-6-methyl phenolCHEBI:196448AKOS022181433HY-W089538E1185

Database identifiers

CAS: 1687-64-5
PubChem CID: 519333
DTXSID: DTXSID80168596
ChEBI: CHEBI:196448
UNII: 359WUC62RI
EC Number: 681-418-6
Nikkaji: J284.007C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 101

Physicochemical properties

Melting point: 48.26 °C · 48.26°C (estimate)
Boiling point: 96 · 96-98°C/15mm
Density: 0.9809 · 0.9809 (estimate)
refractive index: 1.531 · 1.5310
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
pka: 10.62 · 10.62±0.10(Predicted)
color: Light yellow to Brown
λmax: 278 nm · 278nm(Cyclohexane)(lit.)
Henry's Law Constant: 3.3 · 3.3×100 mol/(m3Pa) at 25℃, Wang et al. (2017)
LogP: 2.93 · 2.930 (est)
FDA UNII: 359 WUC62RI · 359WUC62RI
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.