(1,4-13C2)butane-1,4-diamine

• ChemBase ID: 134764
• Molecular Formular: C4H12N2
• Molecular Mass: 90.13678968
• Monoisotopic Mass: 90.10675807
• SMILES: C(C[13CH2]N)[13CH2]N
• Canonical SMILES: N[13CH2]CC[13CH2]N
• InChI: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/i3+1,4+1
• InChIKey: KIDHWZJUCRJVML-CQDYUVAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-^1^3C₂)butane-1,4-diamine
• IUPAC Traditional name: (1,4-^1^3C₂)butane-1,4-diamine
• Synonyms: 1,4-Butanediamine-1,4-13C2; Putrescine-1,4-13C2; 1,4-Diaminobutane-1,4-13C2; 1,4-丁二胺-1,4-13C2; 腐胺-1,4-13C2; 1,4-二氨基丁烷-1,4-13C2

Database IDs

• CAS Number: 287100-61-2
• MDL Number: MFCD01075537
• PubChem SID: 162229040
• PubChem CID: 10582739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.8927712
• LogD (pH = 7.4): -6.0462546
• Log P: -0.84512025
• Molar Refractivity: 27.3786 cm^3
• Polarizability: 11.1656475 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-28 °C(lit.)
• Boiling Point: 158-160 °C(lit.)
• Flash Point: 125.6 °F; 52 °C
• Density: 0.896 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2925
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-21/22-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2925 4.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 90.12 by atom % calculation
• Linear Formula: NH213CH2CH2CH213CH2NH2

DETAILS

Sigma Aldrich - 588784

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.