N,N-dimethylheptanamine oxide

• ChemBase ID: 138737
• Molecular Formular: C9H21NO
• Molecular Mass: 159.26914
• Monoisotopic Mass: 159.1623143
• SMILES: CCCCCCC[N+](C)(C)[O-]
• Canonical SMILES: CCCCCCC[N+](C)(C)[O-]
• InChI: InChI=1S/C9H21NO/c1-4-5-6-7-8-9-10(2,3)11/h4-9H2,1-3H3
• InChIKey: SOVWKKYLBJMOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethylheptanamine oxide
• IUPAC Traditional name: N,N-dimethylheptanamine oxide
• Synonyms: N,N-Dimethylheptylamine N-oxide hydrate; N,N-二甲基庚基胺 N-氧化物 水合物

Database IDs

• CAS Number: 15290-93-4
• MDL Number: MFCD00144981
• Beilstein Number: 2074145
• PubChem SID: 24863902; 162232988
• PubChem CID: 5189203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7199451
• LogD (pH = 7.4): 1.723354
• Log P: 1.7233993
• Molar Refractivity: 49.7096 cm^3
• Polarizability: 18.963125 Å^3
• Polar Surface Area: 26.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)6N(O)(CH3)2 · xH2O