2-(benzyloxy)acetaldehyde

• ChemBase ID: 88920
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O(Cc1ccccc1)CC=O
• Canonical SMILES: O=CCOCc1ccccc1
• InChI: InChI=1S/C9H10O2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-6H,7-8H2
• InChIKey: NFNOAHXEQXMCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)acetaldehyde
• IUPAC Traditional name: 2-(benzyloxy)acetaldehyde
• Synonyms: Benzyloxyacetaldehyde; alpha-(2-Oxoethoxy)toluene; (Benzyloxy)acetaldehyde; 2-(Benzyloxy)acetaldehyde; 2-(Phenylmethoxy)acetaldehyde; α-(Benzyloxy)acetaldehyde; (Benzyloxy)acetaldehyde; 2-(Benzyloxy)ethanal; (Phenylmethoxy)acetaldehyde; 苄氧基乙醛

Database IDs

• CAS Number: 60656-87-3
• EC Number: 262-349-7
• MDL Number: MFCD00191779
• PubChem SID: 24863874; 162075816
• PubChem CID: 108989

CALCULATED PROPERTIES

• Acid pKa: 17.937931
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1683896
• LogD (pH = 7.4): 1.1683896
• Log P: 1.1683896
• Molar Refractivity: 42.7843 cm^3
• Polarizability: 16.609926 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colorless Oil
• Boiling Point: 118-120 °C/13 mmHg(lit.); 118-120°C/13mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.069; 1.069 g/mL at 25 °C(lit.)
• Refractive Index: 1.518; n20/D 1.518(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Contains: 0.5% hydroquinone as stabilizer
• Linear Formula: C6H5CH2OCH2CHO

DETAILS

Sigma Aldrich - 382183

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - B285835

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

REFERENCES

• Ogawa, H., et al.: J. Biochem., 90, 381 (1981)
• Ogawa, H., et al.: Int. J. Biochem. Cell Biol., 32, 289 (2000).