3,3-dimethylbutan-1-amine

• ChemBase ID: 107693
• Molecular Formular: C6H15N
• Molecular Mass: 101.19
• Monoisotopic Mass: 101.12044949
• SMILES: CC(C)(C)CCN
• Canonical SMILES: NCCC(C)(C)C
• InChI: InChI=1S/C6H15N/c1-6(2,3)4-5-7/h4-5,7H2,1-3H3
• InChIKey: GPWHFPWZAPOYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutan-1-amine
• IUPAC Traditional name: 3,3-dimethylbutan-1-amine
• Synonyms: 3,3-Dimethylbutylamine; 3-AMINO-2,2-DIMETHYLBUTANE; 3,3-二甲基丁胺

Database IDs

• CAS Number: 3850-30-4; 15673-00-4
• EC Number: 223-353-4; 239-749-5
• MDL Number: MFCD00008201
• PubChem SID: 162093995; 24851034
• PubChem CID: 19709

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.738154
• LogD (pH = 7.4): -1.3089385
• Log P: 1.2855064
• Molar Refractivity: 32.8161 cm^3
• Polarizability: 13.342089 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20 °C
• Boiling Point: 102°C; 114-116 °C(lit.)
• Flash Point: 42.8 °F; 6 °C
• Density: 0.752 g/mL at 25 °C(lit.); 0.755 g/ml
• Refractive Index: n20/D 1.4135(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-34; R:11-34
• Safety Statements: 16-26-27-36/37/39-45; S:16-26-27/28-36/37/39-46-64
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2733 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CCH2CH2NH2

DETAILS

MP Biomedicals - 05204612

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 183113

Packaging
1 g in glass bottle