2-(phenylmethylidene)heptanal

• ChemBase ID: 110193
• Molecular Formular: C14H18O
• Molecular Mass: 202.29212
• Monoisotopic Mass: 202.1357652
• SMILES: CCCCC/C(=C\c1ccccc1)/C=O
• Canonical SMILES: CCCCC/C(=C\c1ccccc1)/C=O
• InChI: InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3
• InChIKey: HMKKIXGYKWDQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylmethylidene)heptanal
• IUPAC Traditional name: 2-benzylideneheptanal
• Synonyms: alpha-Amylcinnamaldehyde; α-Amylcinnamaldehyde; α-AMYLCINNAMIC ALDEHYDE; α-戊基肉桂醛

Database IDs

• CAS Number: 122-40-7
• EC Number: 204-541-5
• MDL Number: MFCD00006988
• PubChem SID: 24857376; 162095416; 24900830
• PubChem CID: 1623625
• FEMA ID: 2061
• Council of Europe Number: 128
• Flavis Number: 5.04

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.151295
• LogD (pH = 7.4): 4.151295
• Log P: 4.151295
• Molar Refractivity: 64.8956 cm^3
• Polarizability: 25.015635 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 287-290 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.97 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.557(lit.)
• Organoleptic: jasmine; lily; sweet

Safety Information

• RTECS: GD6825000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 97%
• Grade: Halal; Kosher
• Linear Formula: C6H5CH=C[(CH2)4CH3]CHO

DETAILS

MP Biomedicals - 05214075

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W206105

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum

Sigma Aldrich - 288993

Packaging
100 mL in glass bottle