3-(methylsulfanyl)propan-1-ol

• ChemBase ID: 145746
• Molecular Formular: C4H10OS
• Molecular Mass: 106.1866
• Monoisotopic Mass: 106.04523594
• SMILES: CSCCCO
• Canonical SMILES: CSCCCO
• InChI: InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
• InChIKey: CZUGFKJYCPYHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)propan-1-ol
• IUPAC Traditional name: methionol
• Synonyms: Methionol; 3-(Methylthio)-1-propanol; 3-(Methylmercapto)propan-1-ol; 3-Methylthio-1-propanol; 3-(Methylsulfanyl)-1-propanol; 3-(Methylthio)propanol; 3-Hydroxypropyl Methyl Sulfide; 3-Methylmercapto-1-propanol; 4-Thiapentan-1-ol; NSC 2859; γ-Methylmercaptopropyl Alcohol; 3-(Methylthio)-1-propanol; 甲硫醇; 3-(甲硫基)-1-丙醇; 3-甲基硫代-1-丙醇

Database IDs

• CAS Number: 505-10-2
• EC Number: 208-004-6
• MDL Number: MFCD00036560
• PubChem SID: 24859128; 24901689; 162239948
• PubChem CID: 10448
• FEMA ID: 3415
• Council of Europe Number: 11554
• Flavis Number: 12.062

CALCULATED PROPERTIES

• Acid pKa: 15.947309
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.48965925
• LogD (pH = 7.4): 0.48965925
• Log P: 0.48965925
• Molar Refractivity: 30.0986 cm^3
• Polarizability: 11.776563 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate
• Apperance: Colorless to Light Yellow Oil
• Boiling Point: 89-90 °C/13 mmHg(lit.); 89-90°C/13mm
• Flash Point: 195.8 °F; 90°C(195°F); 91 °C
• Density: 1.027; 1.03 g/mL at 25 °C(lit.)
• Refractive Index: 1.4904; n20/D 1.49(lit.)
• Organoleptic: earthy; alliaceous (onion, garlic); meaty; vegetable

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-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: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3S(CH2)3OH

DETAILS

Sigma Aldrich - 318396

Packaging
5, 25 g in glass bottle

REFERENCES

• Kassahun K, et al.: Chem. Res. Toxicol., 10, 1228 (1997)