Allyl benzyl ether

HCID 84542

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 14593-43-2
Standard SMILES: C=CCOCc1ccccc1
InChIKey: HUGHWHMUUQNACD-UHFFFAOYSA-N
Molecular formula: C10H12O
Average molar mass: 148.2 g/mol
Monoisotopic mass: 148.088815

Names & identifiers

Preferred name: Allyl benzyl ether
IUPAC: prop-2-enoxymethylbenzene
English name: Allyl Benzyl Ether
Molecular formula: C10H12O
Molecular weight: 148.2

Names & synonyms

Allyl benzyl etherEther, allyl benzylBenzyl allyl etheralpha-(Allyloxy)tolueneBQZ35CE79EBenzene, [(2-propenyloxy)methyl]-Benzene, ((2-propenyloxy)methyl)-C6H5CH2OCH2CH=CH2DTXSID30745293-(BENZYLOXY)-1-PROPENE((2-PROPEN-1-YLOXY)METHYL)BENZENERefChem:110860

Show more names

Ai3-07338((Allyloxy)Einecs 238-638-9Ally| Benzyl EtherAllyl benzyl ether 99%Allyl Benzyl Ether >Benzyl 2-propenyl ether

DTXCID2034750HUGHWHMUUQNACD-UHFFFAOYSA-N14593-43-2((Allyloxy)methyl)benzeneprop-2-enoxymethylbenzeneAllyloxymethylbenzene[(prop-2-en-1-yloxy)methyl]benzeneMFCD00078288

Database identifiers

CAS: 14593-43-2
PubChem CID: 84542
DTXSID: DTXSID3074529
ChEMBL: CHEMBL3905781
UNII: BQZ35CE79E
EC Number: 238-638-9
Nikkaji: J47.873C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 103

Experimental & physicochemical properties

LogP2.41

Physicochemical properties

Boiling point: 204 · 204-205 °C (lit.)
Density: 0.959 g/mL · 0.959 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.507(lit.)
Flash point: 169 °F · 169 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
color: Colorless to Almost colorless
Specific Gravity: 0.96 · 0.96
InChI: 1S/C10H12O/c1-2-8-11-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKey: HUGHWHMUUQNACD-UHFFFAOYSA-N
SMILES: C=CCOCc1ccccc1
FDA UNII: 35 CE79E · BQZ35CE79E
EPA Substance Registry System: Benzene, [(2-propenyloxy)methyl]- (14593-43-2)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319
Precautionary statements: 210 · P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
Safety Statements: 23 · 23-24/25
RIDADR: 1993 · NA 1993 / PGIII
WGK Germany: 3 · 3
HS Code: 2916310090 · 2916310090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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

Regulatory InformationChemical: Benzene, [(2-propenyloxy)methyl]-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 2916310090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H315-H319
Precautionary statements: P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501

Chemistry & industry

Applications

DescriptionBase polymer primarily from isobutylene with some 1- and 2-butene.

Preparation methods

PreparationBenzyl alcohol (108 mg, 1 mmol) was converted to allyl benzyl ether 11 in 96% yield in 4×5 h. IR (neat): 1630, 1090 cm–1 ; 1H NMR: d 7×34 (m, 5H), d 5×9–6×0 (m, 1H), d 5×17–5×35 (m, 2H), d 4×5 (s, 2H), d 4×04 (d, J = 1×46 Hz, 2H).