(2S)-3-methylbutan-2-amine

• ChemBase ID: 143287
• Molecular Formular: C5H13N
• Molecular Mass: 87.16342
• Monoisotopic Mass: 87.10479942
• SMILES: C[C@@H](C(C)C)N
• Canonical SMILES: C[C@@H](C(C)C)N
• InChI: InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/t5-/m0/s1
• InChIKey: JOZZAIIGWFLONA-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methylbutan-2-amine
• IUPAC Traditional name: (2S)-3-methylbutan-2-amine
• Synonyms: (S)-(+)-3-Methyl-2-butylamine; (S)-(+)-2-Amino-3-methylbutane; (2S)-3-methylbutan-2-amine; (S)-(+)-2-Amino-3-methylbutane; (S)-(+)-1,2-Dimethylpropylamine; (S)-(+)-3-甲基-2-丁胺; (S)-(+)-2-氨基-3-甲基丁烷

Database IDs

• CAS Number: 22526-46-1
• MDL Number: MFCD01075732
• Beilstein Number: 1718797
• PubChem SID: 162237508; 24889587; 24845435
• PubChem CID: 6999788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9927242
• LogD (pH = 7.4): -1.7157242
• Log P: 1.0354193
• Molar Refractivity: 28.0818 cm^3
• Polarizability: 11.495053 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-87°C
• Flash Point: <21 °C; <21°C(69°F); <69.8 °F
• Density: 0.746; 0.746 g/mL at 20 °C(lit.)
• Refractive Index: 1.4060; n20/D 1.405
• Optical Rotation: [α]/D +5.3±0.5°, neat; [α]20/D +5.3±0.5°, neat; +5.2 (neat)
• Hydrophobicity(logP): 1.102

Safety Information

• Storage Warning: Air Sensitive
• RTECS: UI1100000
• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N); X
• UN Number: 2733; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22-34; 11-20/21/22-34-51/53; 11-20/21/22-35
• Safety Statements: 16-26-36/37/39-45; 26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H314-H332; H225-H302-H312-H314-H332-H411; H225-H311-H302-H332-H314-H318
• GHS Precautionary statements: P210-P260-P280-P284-P305 + P351 + P338-P310; P210-P273-P280-P305 + P351 + P338-P310; P210-P280-P305+P351+P338-P309-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: ≥98.0% (GC); ≥99.0% (GC); 95%; ChiPros 98+%, ee 99%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥99%
• Empirical Formula (Hill Notation): C5H13N

DETAILS

Sigma Aldrich - 726850

Packaging
5, 25 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

Sigma Aldrich - 91936

Packaging
1, 5 g in glass bottle