2-Isopropylphenol
Basic information
- CAS
25168-06-3- Standard SMILES
CC(C)c1ccccc1O- InChIKey
CRBJBYGJVIBWIY-UHFFFAOYSA-N- Molecular formula
- C9H12O
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.088815
Overview
O-isopropyl phenol is a light-yellow liquid. Less dense than water and insoluble in water. Hence floats on water.
Names & identifiers
- Preferred name
- 2-Isopropylphenol
- IUPAC
- 2-propan-2-ylphenol
- English name
- isopropylphenol
- Molecular formula
- C9H12O
- Molecular weight
- 136.19098
Names & synonyms
2-Isopropylphenol88-69-7O-ISOPROPYLPHENOLo-Hydroxycumene2-(1-Methylethyl)phenolo-CumenolPhenol, o-isopropyl-1-Hydroxy-2-isopropylbenzene2-(propan-2-yl)phenolPhenol, 2-(1-methylethyl)-2-propan-2-ylphenolProdox 131
Show more names
isopropylphenol1-METHYLETHYLPHENOLPhenol,(1-methylethyl)-25168-06-3 Isopropylphenol isomer mixture
ISOPROPYLPHENOL, ORTHO1-Hydroxy-3-isopropylbenzeneortho-isopropylphenolFEMA No. 3461DTXSID2044391B2899Z0Q2UNSC-5103DTXCID0024391
Database identifiers
- CAS
25168-06-3、88-69-7- PubChem CID
- 6943
- DTXSID
DTXSID2044391- ChEMBL
CHEMBL30018- ChEBI
CHEBI:38506- UNII
- B2899Z0Q2U
- EC Number
- 201-852-8、246-699-8
- Nikkaji
- J44.155D
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 98.9
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (2-Isopropylphenol) -> IFRA transparency List
LogP
2.88
2.88
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.995 at 68 °F (USCG, 1999) - Less dense than water; will float
0.989-0.999
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water
miscible (in ethanol)
Flash Point220 °F (USCG, 1999)
Boiling Point
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.3% (5 of 1618) of reports.
Danger
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1618 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Phenol, 2-(1-methylethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: 2-isopropylphenol (EC: 201-852-8)
Phenol, 2-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Propyl and butyl phenols
DOT LabelCorrosive
Fire HazardsSpecial Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire. (USCG, 1999)
Health HazardsExposure can cause irritation of eyes, nose and throat. (USCG, 1999)
Hazards Summary
Causes sleep in intravenous lethal-dose studies of mice (LD50 = 100 mg/kg); [RTECS] A skin, eye, nose, and throat irritant; May cause second-degree skin burns after a few minutes contact; Vapor is moderately irritating; [CHRIS] Safe when used as a flavoring agent in food; [JECFA] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; Harmful by ingestion; [Sigma-Aldrich MSDS]
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Phenol, 2-(1-methylethyl)-: ACTIVE
Phenol, (1-methylethyl)-: INACTIVE
Additional notes
DefinitionChEBI: 2-isopropylphenol is a member of the class of phenols carrying an isopropyl group at position 2. It derives from a hydride of a cumene.
Related reactions
105 records
Compound notes
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