Basic information
- CAS
645-56-7- Standard SMILES
CCCc1ccc(O)cc1- InChIKey
KLSLBUSXWBJMEC-UHFFFAOYSA-N- Molecular formula
- C9H12O
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.088815
Overview
4-Propylphenol is an alkylbenzene.
Names & identifiers
- Preferred name
- 4-Propylphenol
- IUPAC
- 4-propylphenol
- English name
- 4-Propylphenol
- Molecular formula
- C9H12O
- Molecular weight
- 136.19
Names & synonyms
4-PROPYLPHENOL645-56-74-n-Propylphenolp-PropylphenolDihydrochavicolPhenol, 4-propyl-Phenol, p-propyl-1-Hydroxy-4-n-propylbenzeneFEMA No. 3649DTXSID9022100H27VG833JYNSC-65647
Show more names
FEMA 36493POp-propyl-pheno4-propyl-phenoPhenol,4-propyl-Phenol,p-propyl-
DTXCID402100RefChem:100429211-446-2p-n-Propylphenol4-Propyl-phenolp-HydroxypropylbenzeneMFCD00002395NSC 65647
Database identifiers
- CAS
645-56-7- PubChem CID
- 12580
- DTXSID
DTXSID9022100- ChEMBL
CHEMBL35297- ChEBI
CHEBI:34434- UNII
- H27VG833JY
- EC Number
- 211-446-2
- Nikkaji
- J13.769C
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 82.7
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (p-Propylphenol) -> IFRA transparency List
LogP
3.20
3.0
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.980-0.986
Flavoring AgentsEU Flavoring substances
Solubility
1.28 mg/mL at 25 °C
insoluble in water; soluble in fat
miscible (in ethanol)
Boiling Point
232.00 to 233.00 °C. @ 760.00 mm Hg
232 °C
Melting Point21 - 22 °C
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (91.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1446 reports by companies from 9 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Phenol, 4-propyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Phenol, 4-propyl-: 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 zonal hepatitis, kidney changes, and normocytic anemia in oral, repeated-dose studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Toxic by ingestion; [Alfa Aesar MSDS] See 4-Ethylphenol.
Hazard Classes and CategoriesSkin Corr. 1B (91.1%)
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-n-Propylphenol has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propylphenoxy)oxane-2-carboxylic acid.
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
General Manufacturing InformationPhenol, 4-propyl-: ACTIVE
Applications
OccurrenceReported found in rum, malt whiskey and malt.
UsesIntermediates of Liquid Crystals
Upstream & downstream products
Upstream raw materials
Related reactions
36 records
Compound notes
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