Basic information
- CAS
2035-94-1- Standard SMILES
CCC(CO)c1ccccc1- InChIKey
DNHNBMQCHKKDNI-UHFFFAOYSA-N- Molecular formula
- C10H14O
- Average molar mass
- 150.22 g/mol
- Monoisotopic mass
- 150.10446507
Names & identifiers
- Preferred name
- 2-Phenylbutane-1-ol
- IUPAC
- 2-phenylbutan-1-ol
- English name
- beta-Ethylphenethyl alcohol 98
- Molecular formula
- C10H14O
- Molecular weight
- 150.22
Names & synonyms
Benzeneethanol, beta-ethyl-2-Phenylbutane-1-olEINECS 218-003-2AI3-11554NSC 18742NSC 67390RefChem:478143218-003-22-phenylbutan-1-ol2035-94-12-Phenyl-1-butanol(+/-)-2-Phenylbutanol
Show more names
β-Ethylphenethyl alcohol(±)-2-Phenylbutanol2-Phenylbutyl alcohol(±)-2-phenyl-butan-1-olBenzeneethanol, β-ethyl-B-ethylphenethyl alcohol
MFCD00004742.beta.-Ethylphenethyl alcoholBenzeneethanol, .beta.-ethyl-NSC67390b-Ethyl-benzeneethanol2-phenyl-butan-1-ol1-Butanol, 2-phenyl2-Phenyl-1-butanol #
Database identifiers
- CAS
2035-94-1、89104-46-1- PubChem CID
- 95542
- DTXSID
DTXSID901034023- EC Number
- 218-003-2
- Nikkaji
- J80.363D
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
- 234 · 234-236 °C(lit.)
- Density
- 0.959 g/mL · 0.959 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.519(lit.)
- Flash point
- 215 °F · 215 °F
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 14.79 · 14.79±0.10(Predicted)
- color
- Colourless
- InChI
- 1S/C10H14O/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
- InChIKey
- DNHNBMQCHKKDNI-UHFFFAOYSA-N
- SMILES
- CCC(CO)c1ccccc1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- PPE
- Eyeshields, Gloves
- WGK Germany
- 3 · 3
- HS Code
- 29062900 · 29062900
- Storage Class
- 10 · 10 - Combustible liquids
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29062900
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Applications
Uses(±)-2-Phenylbutanol is used as a reagent in the synthesis of carbamate derivatives of Felbamate (F231000), as potential anticonvulsant agents. (±)-2-Phenylbutanol is also used to prepare analogs of O-(2-phenylethyl)-N-phenylthiocarbamate which can serve as non-nucleoside HIV-1 reverse transcriptase inhibitors.
Related reactions
1 records
Compound notes
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