Benzenebutanol
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Basic information
- CAS
3360-41-6- Standard SMILES
OCCCCc1ccccc1- InChIKey
LDZLXQFDGRCELX-UHFFFAOYSA-N- Molecular formula
- C10H14O
- Average molar mass
- 150.22 g/mol
- Monoisotopic mass
- 150.10446507
Names & identifiers
- Preferred name
- Benzenebutanol
- IUPAC
- 4-phenylbutan-1-ol
- English name
- 4-Phenylbutanol
- Molecular formula
- C10H14O
- Molecular weight
- 150.22
Names & synonyms
4-Phenyl-1-butanol4-Phenylbutan-1-ol3360-41-6Benzenebutanol4-PhenylbutanolPhenylbutyl alcohol1-Butanol, 4-phenyl-Q5ORZ1321GNSC-71383DTXSID3062994RefChem:916871DTXCID9038715
Show more names
4-PHENYL BUTANOL4-Hexyl-1-butanol4-PHENYLBUTANOL-11-Phenyl-4-butanol4-PHENYL-1-BUSTANOL
222-128-84-Phenylbutyl Alcohol4-phenyl-butan-1-olMFCD000029714-Phenyl-n-butanol4-Phenyl butanol-155053-52-6phenbutanol
Database identifiers
- CAS
3360-41-6、55053-52-6- PubChem CID
- 76889
- DTXSID
DTXSID3062994- ChEMBL
CHEMBL5590376- UNII
- Q5ORZ1321G
- EC Number
- 222-128-8
- Nikkaji
- J1.822H
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 84.9
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 140 · 140-142 °C14 mm Hg(lit.)
- Density
- 0.984 g/mL · 0.984 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.521(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Almost insoluble in water, soluble in alcohol and oils
- form
- Liquid
- pka
- 15.13 · 15.13±0.10(Predicted)
- color
- Clear colorless
- Odor
- Sweet, but rather heavy, herbaceous-rosy odor
- Odor Type
- floral
- BRN
- 2042122 · 2042122
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 66.7% (2 of 3) of all reports.
H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzenebutanol
Status: Active Update: 03-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26363
Benzenebutanol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesAquatic Chronic 3 (33.3%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- 222-128-8
- hs_code
- 29062900
- risk_code
- 34
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,C
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenebutanol: INACTIVE
Applications
Uses4-Phenyl-1-butanol is used as a reagent in the synthesis of substituted pyrrolidine-2-carboxylic acids which are used in the treatment of AT2 receptor function associated diseases.
Uses4-Phenyl-1-butanol was used in synthesis of NK105, a paclitaxel-incorporating micellar nanoparticle formulation.
General Description4-Phenyl-1-butanol is oxidized by ceric ammonium nitrate in acetonitrile to afford 2-phenyltetrahydrofuran. It undergoes cyclization in presence of phosphoric acid at high temperature to yield tetralin.
Upstream & downstream products
Downstream products
Related reactions
150 records
Compound notes
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