CAS 60656-87-3 (Phenylmethoxy)acetaldehyde (HCID 108989)

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Basic information

CAS: 60656-87-3
Standard SMILES: O=CCOCc1ccccc1
InChIKey: NFNOAHXEQXMCGT-UHFFFAOYSA-N
Molecular formula: C9H10O2
Average molar mass: 150.17 g/mol
Monoisotopic mass: 150.06807956

Names & identifiers

Preferred name: (Phenylmethoxy)acetaldehyde
IUPAC: 2-phenylmethoxyacetaldehyde
English name: Benzyloxyacetaldehyde
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

60656-87-3(benzyloxy)acetaldehyde(Phenylmethoxy)acetaldehydeAcetaldehyde, (phenylmethoxy)-EINECS 262-349-7DTXSID30209468RefChem:406834DTXCID50131959262-349-72-(benzyloxy)acetaldehydeBenzyloxyacetaldehyde2-(phenyl-methoxy)-acetaldehyde

Show more names

2-(Benzyloxy)ethanala-(Benzyloxy)acetaldehydeBenzyloxyacetaldehyde 97%alpha-(2-Oxoethoxy)tolueneBenzyloxyacetaldehyde CASBenzyloxyacetaldehyde,>95%

2-phenylmethoxyacetaldehyde2-benzyloxyacetaldehydeMFCD00191779(Benzyloxy)ethanalbenzyloxy acetaldehyde2-Benzyloxy acetaldehydealpha-benzyloxyacetaldehydeAcetaldehyde, 2-(phenylmethoxy)-

Database identifiers

CAS: 60656-87-3
PubChem CID: 108989
DTXSID: DTXSID30209468
ChEMBL: CHEMBL4461059
UNII: CT739FGS9K
EC Number: 262-349-7
Nikkaji: J47.876H

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 106

Physicochemical properties

Boiling point: 118 · 118-120 °C/13 mmHg (lit.)
Density: 1.069 g/mL · 1.069 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.518(lit.)
Flash point: 230 °F · >230 °F
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform, Ethyl Acetate
form: Oil
color: Clear Colourless
Specific Gravity: 1.069 · 1.069
Stability: Temperature, Moisture Sensitive
InChI: InChI=1S/C9H10O2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-6H,7-8H2
InChIKey: NFNOAHXEQXMCGT-UHFFFAOYSA-N
SMILES: C(=O)COCC1=CC=CC=C1
LogP: 0.729 · 0.729 (est)
FDA UNII: 739 FGS9K · CT739FGS9K
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Acetaldehyde, (phenylmethoxy)-

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29124990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335-H412
Hazard Classifications: Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P273-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 4 items

UsesAcceptor; engineering of 2-deoxyribose 5-phosphate aldolase variants for enzymic preparation of β-ketols

UsesBenzyloxyacetaldehyde may be used in the following syntheses:(3S,5S)-methyl 6-benzyloxy-3,5-dihydroxyhexanoate(S)-5-benzyloxy-4-hydroxypentan-2-one myxothiazols

UsesAcceptor; engineering of 2-deoxyribose 5-phosphate aldolase variants for enzymic preparation of -ketols

General DescriptionBenzyloxyacetaldehyde is a non-natural aldehyde. It undergoes enantioselective Mukaiyama aldol reaction with silylketene acetal nucleophiles in the presence of C2-symmetric bis(oxazolinyl)pyridine Cu(II) complex (catalyst).