[2-(dimethoxymethyl)hept-1-en-1-yl]benzene

• ChemBase ID: 138769
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: CCCCC/C(=C\c1ccccc1)/C(OC)OC
• Canonical SMILES: CCCCC/C(=C\c1ccccc1)/C(OC)OC
• InChI: InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3
• InChIKey: QCHZKUPVENJLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethoxymethyl)hept-1-en-1-yl]benzene
• IUPAC Traditional name: [2-(dimethoxymethyl)hept-1-en-1-yl]benzene
• Synonyms: α-Amylcinnamaldehyde dimethyl acetal; α-戊基肉桂醛二甲缩醛

Database IDs

• CAS Number: 91-87-2
• EC Number: 202-104-3
• MDL Number: MFCD00209498
• PubChem SID: 24900831; 162233020
• PubChem CID: 6005821
• FEMA ID: 2062
• Council of Europe Number: 47
• Flavis Number: 6.013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7594767
• LogD (pH = 7.4): 4.7594767
• Log P: 4.7594767
• Molar Refractivity: 76.4108 cm^3
• Polarizability: 29.987118 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 300 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.959 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)
• Organoleptic: jasmine; lemon; lily; green

Safety Information

• RTECS: GD6837500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥97%
• Linear Formula: C6H5CH=C[(CH2)4CH3]CH(OCH3)2

DETAILS

Sigma Aldrich - W206202

Packaging
Packaged in glass bottles