5-Isopropyl-m-cresol

HCID 72855

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Substructure search Find similar structures

Basic information

CAS: 3228-03-3
Standard SMILES: Cc1cc(O)cc(C(C)C)c1
InChIKey: ZDUIHRJGDMTBEX-UHFFFAOYSA-N
Molecular formula: C10H14O
Average molar mass: 150.22 g/mol
Monoisotopic mass: 150.10446507

Names & identifiers

Preferred name: 5-Isopropyl-m-cresol
IUPAC: 3-methyl-5-propan-2-ylphenol
English name: 5-Isopropyl-3-methylphenol
Molecular formula: C10H14O
Molecular weight: 150.22

Names & synonyms

5-Isopropyl-3-methylphenol3228-03-33-isopropyl-5-methylphenol5-Isopropyl-m-cresolm-cymen-5-olPhenol, 3-methyl-5-(1-methylethyl)-27O3KU2MLN3-Methyl-5-(1-methylethyl)phenolDTXSID6062915EINECS 221-762-2RefChem:536478DTXCID4038475

Show more names

3-METHYL-5-ISOPROPYL PHENOL5-ISOPROPYL-3-METHYLPHENOL 98%3-methyl-5-(1-methylethyl)-pheno

221-762-23-methyl-5-propan-2-ylphenol3-methyl-5-(propan-2-yl)phenol3-isopropyl-5-methyl-phenolMFCD00012299Thymol Impurity 1Carvacrol derivative, 7UNII-27O3KU2MLN

Database identifiers

CAS: 3228-03-3
PubChem CID: 72855
DTXSID: DTXSID6062915
UNII: 27O3KU2MLN
EC Number: 221-762-2
Nikkaji: J262.335H

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 120

Physicochemical properties

Melting point: 49 · 49-51 °C(lit.)
Boiling point: 241 °C · 241°C
Density: 0.9688 · 0.9688 (estimate)
refractive index: 1.5106 · 1.5106 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 10.14 · 10.14±0.10(Predicted)
form: Gel
color: Off-White
CAS DataBase Reference: 3228 · 3228-03-3(CAS DataBase Reference)
FDA UNII: 27 O3KU2MLN · 27O3KU2MLN
EPA Substance Registry System: 3 · Phenol, 3-methyl-5-(1-methylethyl)- (3228-03-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
RIDADR: 1759 · 1759
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III

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 101 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
tsca: TSCA listed
ridadr: 1759
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: 8
packing_group: III
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 3-methyl-5-(1-methylethyl)-: INACTIVE

Applications

Uses5-Isopropyl-3-methylphenol is a derivative of Carvacrol (C184600); a major phenolic component of oregano oil and a novel inhibitor of the Mycobacterium tuberculosis (MTB) chorismate mutase (CM) enzyme.