2-Ethyl-5-methylphenol

HCID 15523CAS 1687-61-2

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Basic information

Standard SMILES: CCc1ccc(C)cc1O
InChIKey: LTRVUFFOMIUCPJ-UHFFFAOYSA-N
Molecular formula: C9H12O
Average molar mass: 136.19 g/mol
Monoisotopic mass: 136.088815

Overview

2-Ethyl-5-methylphenol is a hydroxytoluene.

Names & identifiers

Preferred name: 2-Ethyl-5-methylphenol
IUPAC: 2-ethyl-5-methylphenol
English name: 6-ethyl-m-cresol
Molecular formula: C9H12O
Molecular weight: 136.19

Names & synonyms

2-Ethyl-5-methylphenol6-Ethyl-m-cresolEthyl-m-cresolPhenol, 2-ethyl-5-methyl-m-CRESOL, 6-ETHYL-BRN 2042212UNII-8A5RRS24SVEINECS 216-875-98A5RRS24SVDTXSID201685954-06-00-03241 (Beilstein Handbook Reference)RefChem:86917

Show more names

2-Ethyl-5-methylphenol, 10 mM in DMSO2-ethyl-5-methylphenol(SALTDATA: FREE)2Ethyl5methylphenol,2 Ethyl 5 methylphenol

DTXCID30910865-Ethyl-2-methylphenolLTRVUFFOMIUCPJ-UHFFFAOYSA-N1687-61-22-ethyl-5-methyl-phenolMFCD08691687Phenol,2-ethyl-5-methyl-6-Ethyl-m-cresol, 8CI

Database identifiers

CAS: 1687-61-2
PubChem CID: 15523
DTXSID: DTXSID20168595
ChEBI: CHEBI:196446
UNII: 8A5RRS24SV
EC Number: 216-875-9
Nikkaji: J45.660H

Properties

Computed structural properties

XLogP: 2.8
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

Experimental & physicochemical properties

Melting Point42 - 44 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 42.7 °C · 42.7°C
Boiling point: 224.2 °C · 224.2°C
Density: 0.9809 · 0.9809 (estimate)
refractive index: 1.5141 · 1.5141 (estimate)
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Low-Melting Solid
pka: 10.38 · 10.38±0.10(Predicted)
color: Pale Beige to Light Beige
Henry's Law Constant: 1.8 · 1.8×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
LogP: 2.96 · 2.960 (est)
FDA UNII: 8 A5RRS24SV · 8A5RRS24SV
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335-H302
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335-H302
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501