3-(methylsulfanyl)hexan-1-ol

• ChemBase ID: 140659
• Molecular Formular: C7H16OS
• Molecular Mass: 148.26634
• Monoisotopic Mass: 148.09218613
• SMILES: CCCC(CCO)SC
• Canonical SMILES: CCCC(CCO)SC
• InChI: InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3
• InChIKey: JSASXSHMJYRPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)hexan-1-ol
• IUPAC Traditional name: 3-(methylsulfanyl)hexan-1-ol
• Synonyms: 3-(Methylmercapto)hexanol; 3-(Methylthio)hexanol; 3-(Methylthio)-1-hexanol; 3-(甲基硫代)己醇; 3-(甲硫基)-1-己醇

Database IDs

• CAS Number: 51755-66-9
• EC Number: 257-380-8
• MDL Number: MFCD00010674
• PubChem SID: 24858141; 24901706; 162234900
• PubChem CID: 65413
• FEMA ID: 3438
• Council of Europe Number: 11548
• Flavis Number: 12.063

CALCULATED PROPERTIES

• Acid pKa: 15.938142
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7695473
• LogD (pH = 7.4): 1.7695473
• Log P: 1.7695473
• Molar Refractivity: 43.6916 cm^3
• Polarizability: 17.303614 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-62 °C/10 mmHg(lit.); 61-62°C/10mm
• Flash Point: 107°C(226°F); 108 °C; 226.4 °F
• Density: 0.966; 0.966 g/mL at 25 °C(lit.)
• Refractive Index: 1.4759; n20/D 1.4759(lit.)
• Organoleptic: melon; green; vegetable; earthy; pepper; spicy

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3334
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: ≥97%; 97%; 99%
• Grade: Kosher; NI
• Linear Formula: CH3CH2CH2CH(SCH3)CH2CH2OH

DETAILS

Sigma Aldrich - W343803

Biochem/physiol Actions
Taste at 0.25-10 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 303747

Packaging
5 g in glass bottle