2-(phenylmethylidene)heptan-1-ol

• ChemBase ID: 150413
• Molecular Formular: C14H20O
• Molecular Mass: 204.308
• Monoisotopic Mass: 204.15141526
• SMILES: CCCCC/C(=C\c1ccccc1)/CO
• Canonical SMILES: CCCCC/C(=C\c1ccccc1)/CO
• InChI: InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3
• InChIKey: LIPHCKNQPJXUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylmethylidene)heptan-1-ol
• IUPAC Traditional name: 2-(phenylmethylidene)heptan-1-ol
• Synonyms: 2-Benzylidene-1-heptanol; α-Amylcinnamyl alcohol; 2-(苯基亚甲基)庚醇; α-戊基肉桂醇

Database IDs

• CAS Number: 101-85-9
• EC Number: 202-982-8
• MDL Number: MFCD00022004
• Beilstein Number: 3127316
• PubChem SID: 24888750; 24900834; 162244574
• PubChem CID: 5368491
• FEMA ID: 2065
• Council of Europe Number: 79
• Flavis Number: 2.03

CALCULATED PROPERTIES

• Acid pKa: 15.139156
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8374476
• LogD (pH = 7.4): 3.8374476
• Log P: 3.8374476
• Molar Refractivity: 65.8785 cm^3
• Polarizability: 25.568794 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-143 °C/5 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.952 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.519(lit.)
• Organoleptic: alcohol; jasmine

Safety Information

• RTECS: MJ3280000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26; 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319; H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥85.0% (GC)
• Grade: analytical standard; NI
• Compostion: Amyl hydrocinnamyl alcohol, 50-75%; α-Amylcinnamyl alcohol, 25-50%
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5CH=C[(CH2)4CH3]CH2OH

DETAILS

Sigma Aldrich - W206504

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