3,7,11,15-tetramethylhexadec-2-en-1-ol

• ChemBase ID: 102696
• Molecular Formular: C20H40O
• Molecular Mass: 296.531
• Monoisotopic Mass: 296.3079159
• SMILES: CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C
• Canonical SMILES: OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C
• InChI: InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3
• InChIKey: BOTWFXYSPFMFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11,15-tetramethylhexadec-2-en-1-ol
• IUPAC Traditional name: 3,7,11,15-tetramethylhexadec-2-en-1-ol
• Synonyms: Phytol; 3,7,11,15-Tetramethyl-2-hexadecen-1-ol; PHYTOL; PHYTOL, DIST; 3,7,11,15-四甲基-2-十六碳烯-1-醇; 叶绿醇

Database IDs

• CAS Number: 7541-49-3; 150-86-7
• EC Number: 416-120-5; 205-776-6; Z-7541493
• MDL Number: MFCD00002919
• Beilstein Number: 1726098
• PubChem SID: 162088722; 24848440; 24902007; 24887538
• PubChem CID: 5366244
• FEMA ID: 4196

CALCULATED PROPERTIES

• Acid pKa: 16.33003
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.0385504
• LogD (pH = 7.4): 7.0385504
• Log P: 7.0385504
• Molar Refractivity: 96.2373 cm^3
• Polarizability: 38.01528 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 202-204 °C/10 mmHg(lit.)
• Density: 0.85 g/ml; 0.85 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463; n20/D 1.463(lit.)
• Organoleptic: balsam; floral

Safety Information

• RTECS: TJ3490000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90% (sum of enantiomers, GC); ≥97%; 97%
• Grade: NI; technical
• Linear Formula: CH3[CH(CH3)(CH2)3]3C(CH3)=CHCH2OH

DETAILS

MP Biomedicals - 02102652

1 ml = approx. 0.85 g

Sigma Aldrich - W502200

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum

Sigma Aldrich - 139912

Packaging
10, 50 g in glass bottle