3-(methylsulfanyl)propan-1-amine

• ChemBase ID: 13805
• Molecular Formular: C4H11NS
• Molecular Mass: 105.20184
• Monoisotopic Mass: 105.06122036
• SMILES: C(CN)CSC
• Canonical SMILES: CSCCCN
• InChI: InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3
• InChIKey: KKYSBGWCYXYOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)propan-1-amine
• IUPAC Traditional name: 3-methylthiopropylamine
• Synonyms: 3-(Methylthio)propylamine; 3-(methylsulfanyl)propan-1-amine; 3-(Methylsulphanyl)propylamine; 3-(Methylthio)propylamine; 3-(甲硫基)丙胺

Database IDs

• CAS Number: 4104-45-4
• EC Number: 223-875-2
• MDL Number: MFCD00041898
• PubChem SID: 160977112; 24883004
• PubChem CID: 77743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6406908
• LogD (pH = 7.4): -2.2060378
• Log P: 0.38277748
• Molar Refractivity: 31.7561 cm^3
• Polarizability: 12.693129 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169 °C(lit.); 169°C; 62-64°C/9mm
• Flash Point: 143.6 °F; 62 °C; 62°C
• Density: 0.938; 0.938 g/mL at 25 °C(lit.)
• Refractive Index: 1.494; n20/D 1.4940(lit.)
• Hydrophobicity(logP): 0.479

Safety Information

• Storage Warning: Corrosive/Stench/Air Sensitive/Hygroscopic/Store under Argon; IRRITANT, STENCH
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4H11NS

DETAILS

Sigma Aldrich - 639095

Packaging
1, 5 g in glass bottle