4-Isopropylphenol
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Basic information
- CAS
99-89-8- Standard SMILES
CC(C)c1ccc(O)cc1- InChIKey
YQUQWHNMBPIWGK-UHFFFAOYSA-N- Molecular formula
- C9H12O
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.088815
Overview
4-isopropylphenol is a member of the class of phenols that is phenol which is carrying an isopropyl group at position 4. It has a role as a flavouring agent. It derives from a hydride of a cumene.
Names & identifiers
- Preferred name
- 4-Isopropylphenol
- IUPAC
- 4-propan-2-ylphenol
- English name
- 4-Isopropylphenol
- Molecular formula
- C9H12O
- Molecular weight
- 136.19
Names & synonyms
4-Isopropylphenol99-89-8P-ISOPROPYLPHENOLp-CumenolAustralol4-(Propan-2-Yl)PhenolPhenol, 4-(1-methylethyl)-1-Hydroxy-4-isopropylbenzene4-propan-2-ylphenolProdox 133para-isopropylphenolDTXSID5042299
Show more names
4-(1-methylethyl)-PhenolNSC 1888prodox1334-Isopropylphe4-HYDROXYCUMOLp-Hydroxycumene
9F59JOO816NSC-1888DTXCID3022299CHEBI:167172RefChem:524344202-798-84-(1-Methylethyl)phenol4-Hydroxycumene
Database identifiers
- CAS
99-89-8- PubChem CID
- 7465
- DTXSID
DTXSID5042299- ChEMBL
CHEMBL29966- ChEBI
CHEBI:167172- UNII
- 9F59JOO816
- EC Number
- 202-798-8
- Nikkaji
- J43.396I
Properties
Computed structural propertiesFilling in
- 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
- 90.9
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (4-Isopropylphenol) -> IFRA transparency List
LogP
2.90
2.9
Flavoring AgentsEU Flavoring substances
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point222.00 to 223.00 °C. @ 760.00 mm Hg
Melting Point62.3 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
Light yellow crystalline solid; [Sigma-Aldrich MSDS]
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, 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 1430 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Phenol, 4-(1-methylethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: p-isopropylphenol (EC: 202-798-8)
Phenol, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Propyl and butyl phenols
Hazards Summary
Causes altered sleep time (including change in righting reflex) and dyspnea in intraperitoneal lethal-dose studies of mice (LD50 = 250 mg/kg); [RTECS] Causes burns; Inhalation may cause sensitization and corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Sigma-Aldrich MSDS] See p-tert-Butylphenol.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-Isopropylphenol has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propan-2-ylphenoxy)oxane-2-carboxylic acid.
Cellular LocationsMembrane
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationPhenol, 4-(1-methylethyl)-: ACTIVE
Applications
Uses4-Isopropylphenol was used in the synthesis of vinyl compounds. It is used as a flavor & fragrance agent in cosmetics.
Uses4-Isopropylphenol is an Impurity of Propofol (P829750).
General DescriptionSonochemical degradation of 4-Isopropylphenol has been studied.
Upstream & downstream products
Downstream products
Additional notes
Related reactions
76 records
Compound notes
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