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

• ChemBase ID: 102546
• Molecular Formular: C20H40O
• Molecular Mass: 296.531
• Monoisotopic Mass: 296.3079159
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C=C
• Canonical SMILES: C=CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C
• InChI: InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3
• InChIKey: KEVYVLWNCKMXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11,15-tetramethylhexadec-1-en-3-ol
• IUPAC Traditional name: isophytol
• Synonyms: 3,7,11,15-Tetramethyl-1-hexadecen-3-ol; ISO-PHYTOL; Isophytol; 3,7,11,15-四甲基-1-十六烯-3-醇; 异植醇

Database IDs

• CAS Number: 505-32-8
• EC Number: 208-008-8
• MDL Number: MFCD00048380
• Beilstein Number: 1783243
• Merck Index: 145198
• PubChem SID: 162088677; 24881381; 24902083
• PubChem CID: 10453
• Flavis Number: 2.168

CALCULATED PROPERTIES

• Acid pKa: 18.336882
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.1836596
• LogD (pH = 7.4): 7.1836596
• Log P: 7.1836596
• Molar Refractivity: 95.2618 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: 125-128°C/0.06mm; 309 °C(lit.); 335 °C at 1013 hPa
• Flash Point: 135 °C (closed cup and DIN 51758); 173 °C; 343.4 °F
• Auto Ignition Point: 225 °C (DIN 51758)
• Density: .837 - .847 g/cm^3 at 20 °C; 0.841 g/mL at 25 °C(lit.); 0.8519
• Refractive Index: 1.4571; n20/D 1.457; n20/D 1.457(lit.)
• Vapor Pressure: .002 hPa at 60 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 38-50/53
• Safety Statements: 24/25-26-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H410
• GHS Precautionary statements: P273-P501
• 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: >95%; ≥97.0%; 95%
• Grade: Kosher
• Empirical Formula (Hill Notation): C20H40O
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - W519200

Packaging
1 sample in glass bottle

Sigma Aldrich - 59229

Packaging
5 mL in glass bottle