Basic information
- CAS
2344-70-9- Standard SMILES
CC(O)CCc1ccccc1- InChIKey
GDWRKZLROIFUML-UHFFFAOYSA-N- Molecular formula
- C10H14O
- Average molar mass
- 150.22 g/mol
- Monoisotopic mass
- 150.10446507
Names & identifiers
- Preferred name
- 4-Phenyl-2-butanol
- IUPAC
- 4-phenylbutan-2-ol
- English name
- 4-Phenyl-2-butanol
- Molecular formula
- C10H14O
- Molecular weight
- 150.22
Names & synonyms
4-Phenyl-2-butanol4-Phenylbutan-2-ol2344-70-9BENZENEPROPANOL, ALPHA-METHYL-1-Phenyl-3-butanolMethylphenethylcarbinol2-Butanol, 4-phenyl-2-Hydroxy-4-phenylbutaneFEMA No. 2879SZ2IE5UDQRalpha-MethylbenzenepropanolNSC-69076
Show more names
FEMA 28791-PhenethylethanolAURORA KA-69744-phenyl-2-butylol4-Phenyl-2-butanol>4-PHENYL-2-BUTANOL 98%
DTXSID60862904RefChem:100348DTXCID70218478219-055-9Phenylethyl methyl carbinolMFCD00044349Benzenepropanol, .alpha.-methyl-phenylbutanol
Database identifiers
- CAS
2344-70-9- PubChem CID
- 61302
- DTXSID
DTXSID60862904- ChEMBL
CHEMBL5589991- ChEBI
CHEBI:195902- UNII
- SZ2IE5UDQR
- EC Number
- 219-055-9
- Nikkaji
- J1.806F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 95
Experimental & physicochemical properties
Density0.977-0.983
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
123.00 to 124.00 °C. @ 15.00 mm Hg
229 °C
Refractive Index1.514-1.518
Physical Descriptioncolourless oily liquid with a floral-fruity, herbaceous odour
Kovats Retention Index
1241
2029
Physicochemical properties
- Melting point
- 61 °C · 61 °C
- Boiling point
- 132 °C/14 · 132 °C/14 mmHg (lit.)
- Density
- 0.97 g/mL · 0.970 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5140(lit.)
- FEMA
- 2879 · 2879 | 4-PHENYL-2-BUTANOL
- FLAVIS Number
- 2.036 · 02.036 | 4-Phenylbutan-2-ol
- Flash point
- 231 °F · 231 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Almost insoluble in water, soluble in alcohol and oils
- pka
- 15.1 · 15.10±0.20(Predicted)
- form
- liquid
- color
- Colorless
- Odor
- 100 % · at 100.00 %. floral peony foliage sweet mimosa heliotrope
- Odor Type
- floral
- JECFA Number
- 815 · 815
- BRN
- 1908294 · 1908294
- InChI
- 1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
- InChIKey
- GDWRKZLROIFUML-UHFFFAOYSA-N
- SMILES
- CC(O)CCc1ccccc1
- LogP
- 2.23 · 2.23
- CAS DataBase Reference
- 2344 · 2344-70-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 4 · 4-PHENYL-2-BUTANOL
- FDA UNII
- 2 IE5UDQR · SZ2IE5UDQR
- NIST Chemistry Reference
- 4 · 4-Phenyl-2-butanol(2344-70-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- Eyeshields, Gloves
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- HS Code
- 29062900 · 29062900
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
Hazard information
Regulatory Information
Chemical: 4-Phenyl-2-butanol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanol, .alpha.-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 4-Phenyl-2-butanol: Environment tier I assessment
Regulatory information
Regulatory Information
Chemical: 4-Phenyl-2-butanol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanol, .alpha.-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29062900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
Use Classification
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
Applications
Uses4-Phenyl-2-butanol is a reagent used for the direct alkylation of amines with primary and secondary alcohols through biocatalytic hydrogen borrowing. It is also used in the preparation of personal care composition comprising malodor reduction compositions.
General Description4-Phenyl-2-butanol undergoes (η5-pentaphenylcyclopentadienyl)RuCl(CO)2 catalyzed racemization efficiently at room temperature in the presence of a base. 4-Phenyl-2-butanol on reaction with sulfuric acid yields polymer.
Preparation methods
PreparationThe optically inactive product can be prepared by hydrogenation of benzylidene acetone in alcohol solution; under pressure in the presence of platinum oxide, palladium oxide or ferrous sulfate; by reduction with magnesium in methanol.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
45 records
Compound notes
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