2-(2H3)methyl(2H8)butan-2-amine

• ChemBase ID: 134985
• Molecular Formular: C5H13N
• Molecular Mass: 87.16342
• Monoisotopic Mass: 87.10479942
• SMILES: CCC(C)(C)N
• Canonical SMILES: CCC(N)(C)C
• InChI: InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3
• InChIKey: GELMWIVBBPAMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₈)butan-2-amine
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₈)butan-2-amine
• Synonyms: tert-Pentyl-d11-amine; 2-Amino-2-methyl-d3-butane-d8; 叔戊基-d11-胺; 2-氨基-2-甲基-d3-丁烷-d8

Database IDs

• MDL Number: MFCD04118249
• PubChem SID: 162229260
• PubChem CID: 71309018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.078973
• LogD (pH = 7.4): -1.8854768
• Log P: 0.95102316
• Molar Refractivity: 28.2484 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

• Flash Point: -1 °C; 30 °F
• Density: 0.841 g/mL at 25 °C
• Mass Shift: M+11

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1106
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-25-34
• Safety Statements: 16-26-27-36/37/39-45
• RID/ADR: UN 1106 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 98.01 by atom % calculation
• Empirical Formula (Hill Notation): C5D11H2N

DETAILS

Sigma Aldrich - 613630

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.