Basic information
- CAS
2722-36-3- Standard SMILES
CC(CCO)c1ccccc1- InChIKey
SQGBBDFDRHDJCJ-UHFFFAOYSA-N- Molecular formula
- C10H14O
- Average molar mass
- 150.22 g/mol
- Monoisotopic mass
- 150.10446507
Names & identifiers
- Preferred name
- Benzenepropanol, gamma-methyl-
- IUPAC
- 3-phenylbutan-1-ol
- English name
- 3-PHENYL-1-BUTANOL
- Molecular formula
- C10H14O
- Molecular weight
- 150.22
Names & synonyms
Benzenepropanol, .gamma.-methyl-Benzenepropanol, gamma-methyl-RefChem:5636723-Phenylbutan-1-ol3-Phenyl-1-butanol2722-36-3(S)-gamma-Methylhydrocinnamyl alcoholMFCD000029322031-46-13-phenylbutanol3-phenyl butanol3-phenyl-butanol
Show more names
RARECHEM AL BD 06833-Phenyl-1-butanol,99%3-PHENYL-1-BUTANOL 99%3-Phenylbutyl alcohol.(±)-3-phenyl-butan-1-olgamma-methyl-benzenepropano
EINECS 220-335-8AI3-11558(+)-3-phenyl-l-butanol(+)-3-phenyl-1-butanolSCHEMBL814043-Phenyl-1-butanol, 99%SCHEMBL1144436SCHEMBL7550286
Database identifiers
- CAS
2722-36-3- PubChem CID
- 94243
- DTXSID
DTXSID00949945- EC Number
- 220-335-8
- Nikkaji
- J1.817A
Properties
Computed structural properties
- XLogP
- 2.2
- 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
Physicochemical properties
- Boiling point
- 138 · 138-140 °C33 mm Hg(lit.)
- Density
- 0.972 g/mL · 0.972 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.52(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Refrigerator
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly)
- pka
- 15.04 · 15.04±0.10(Predicted)
- form
- Oil
- color
- Colourless
- InChI
- 1S/C10H14O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
- InChIKey
- SQGBBDFDRHDJCJ-UHFFFAOYSA-N
- SMILES
- CC(CCO)c1ccccc1
- CAS DataBase Reference
- 2722 · 2722-36-3
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- PPE
- Eyeshields, Gloves
Safety & regulation
Hazard information
Regulatory InformationChemical: Benzenepropanol, .gamma.-methyl-
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29062900
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Applications
Uses3-Phenyl-1-butanol is a reactant with primary alcohol functional group which is oxidized to aldehyde using the nanoparticle-ferrite-palladium catalyst.
General Description3-Phenyl-1-butanol undergoes biotransformation to aldehydes by oxidation in the presence of Gluconobacteroxydans DSM 2343. It undergoes enantioselective transesterification reaction with vinyl acetate catalyzed by lipase isolated from Pseudomonas cepacia.
Upstream & downstream products
Upstream raw materials
Related reactions
7 records
Compound notes
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