(1S)-1-phenylbutan-1-amine

• ChemBase ID: 143049
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: CCC[C@@H](c1ccccc1)N
• Canonical SMILES: CCC[C@@H](c1ccccc1)N
• InChI: InChI=1S/C10H15N/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6,11H2,1H3/t10-/m0/s1
• InChIKey: XHOXKVFLASIOJD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-phenylbutan-1-amine
• IUPAC Traditional name: (1S)-1-phenylbutan-1-amine
• Synonyms: (S)-1-Amino-1-phenylbutane; (S)-alpha-n-Propylbenzylamine; (S)-1-Phenylbutylamine, ChiPros®; (S)-1-Phenylbutylamine; (S)-1-苯基丁氨, ChiPros®

Database IDs

• CAS Number: 3789-60-4
• MDL Number: MFCD08064291
• Beilstein Number: 3196515
• PubChem SID: 162237272
• PubChem CID: 2449444

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5257722
• LogD (pH = 7.4): 0.19946115
• Log P: 2.4826803
• Molar Refractivity: 48.0752 cm^3
• Polarizability: 19.290504 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220°C

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34-51/53; 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H411; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P273-P280-P305 + P351 + P338-P310

Product Information

• Purity: 98%, ee 98+%; 99%
• Grade: produced by BASF
• Optical Purity: ee: ≤98.5%
• Empirical Formula (Hill Notation): C10H15N

DETAILS

Sigma Aldrich - 727032

Packaging
1, 5 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE