1-Phenylbut-3-en-1-ol

HCID 220119CAS 936-58-3

Substructure search Find similar structures

Basic information

Standard SMILES: C=CCC(O)c1ccccc1
InChIKey: RGKVZBXSJFAZRE-UHFFFAOYSA-N
Molecular formula: C10H12O
Average molar mass: 148.2 g/mol
Monoisotopic mass: 148.088815

Overview

1-phenyl-3-buten-1-ol is an aromatic alcohol that is (but-3-en-1-yl)benzene in which one of the benzylic methylene hydrogens has been replaced by a hydroxy group. It is an aromatic alcohol, a secondary alcohol and an olefinic compound.

Names & identifiers

Preferred name: 1-Phenylbut-3-en-1-ol
IUPAC: 1-phenylbut-3-en-1-ol
English name: 1-Phenyl-3-buten-1-ol
Molecular formula: C10H12O
Molecular weight: 148.2

Names & synonyms

1-phenylbut-3-en-1-olRefChem:435678627-521-11-Phenyl-3-buten-1-ol936-58-34-Phenyl-1-buten-4-ol80735-94-01-Phenyl-but-3-en-1-olMFCD00039617NSC2410NSC-2410SCHEMBL96509

Show more names

α-Allylbenzyl alcoholα-Allylbenzenemethanol1-PHENYL-3-BUTENE-1-OLPropafenone Impurity 471-Phenyl-3-buten-1-ol>4-Phenyl-1-buten-4-ol 97%4-Phenyl-1-buten-4-ol,97%

1-Phenyl-3-buten-1-ol #WSK_010Benzenemethanol, .alpha.-2-propenyl-NCGC00161446-01P1329D92112EN300-106199(S)-1-PHENYL-BUT-3-EN-1-OL

Database identifiers

CAS: 936-58-3
PubChem CID: 220119
DTXSID: DTXSID50873266
ChEBI: CHEBI:131375
UNII: D8Y58EE862
EC Number: 627-521-1
Nikkaji: J80.030I

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 114

Physicochemical properties

Melting point: 102 · 102-104 °C
Boiling point: 234 °C · 234 °C (lit.)
Density: 0.992 g/mL · 0.992 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.53(lit.)
Flash point: 217 °F · 217 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
form: Liquid
pka: 14.22 · 14.22±0.20(Predicted)
color: Clear colorless
InChI: 1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-5,7-8,10-11H,1,6H2
InChIKey: RGKVZBXSJFAZRE-UHFFFAOYSA-N
SMILES: OC(CC=C)c1ccccc1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 302 · H302-H301-H319
Precautionary statements: 280 i-P301+P310a-P305+P351+P338-P321-P405-P501a · P280i-P301+P310a-P305+P351+P338-P321-P405-P501a
PPE: Eyeshields, Faceshields, Gloves, multi-purpose combination respirator cartridge (US)
WGK Germany: 2 · 2
HS Code: 29062900 · 29062900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 2
hs_code: 29062900
Signal word: Warning
Symbol(GHS): GHS07,GHS06
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H301-H319
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280i-P301+P310a-P305+P351+P338-P321-P405-P501a

Chemistry & industry

Applications · 1 item

Uses4-Phenyl-1-buten-4-ol is a building block that can be used in the synthesis of (R)-2,3-Dihydro-2-phenyl-4H-1-benzopyran-4-one (H447850), which is an impurity of Propafenone (P757500), a sodium channel blocker and an antiarrhythmic (class IC) compound.

Suppliers48 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 1-phenyl-3-buten-1-ol is an aromatic alcohol that is (but-3-en-1-yl)benzene in which one of the benzylic methylene hydrogens has been replaced by a hydroxy group. It is a secondary alcohol, an aromatic alcohol and an olefinic compound.