(2S)-heptan-2-amine

• ChemBase ID: 143291
• Molecular Formular: C7H17N
• Molecular Mass: 115.21658
• Monoisotopic Mass: 115.13609955
• SMILES: CCCCC[C@H](C)N
• Canonical SMILES: CCCCC[C@@H](N)C
• InChI: InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/t7-/m0/s1
• InChIKey: VSRBKQFNFZQRBM-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-heptan-2-amine
• IUPAC Traditional name: (2S)-heptan-2-amine
• Synonyms: (2S)-(+)-Heptylamine; (S)-1-Methylhexylamine; (S)-(+)-2-Aminoheptane; (S)-(+)-2-氨基庚烷

Database IDs

• CAS Number: 44745-29-1
• MDL Number: MFCD00066324
• Beilstein Number: 1719086
• PubChem SID: 24869990; 162237512
• PubChem CID: 2734517

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0235083
• LogD (pH = 7.4): -0.727207
• Log P: 2.0041525
• Molar Refractivity: 37.4132 cm^3
• Polarizability: 15.189125 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-144 °C(lit.); 142-144°C
• Flash Point: 129.2 °F; 54 °C; 54°C(129°F)
• Density: 0.766; 0.766 g/mL at 25 °C(lit.)
• Refractive Index: 1.4190; n20/D 1.419(lit.)
• Optical Rotation: [α]20/D +7°, neat; +7.2 (neat)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); Toxic (T); X
• UN Number: 1993; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-34; 10-25-34-43-50
• Safety Statements: 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: H226-H301-H314-H317-H400; H314-H318-H226-H302-H312-H332
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98.5% (GC); 99%; ChiPros 99%, ee 99+%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥99.0%
• Linear Formula: CH3(CH2)4CH(NH2)CH3

DETAILS

Sigma Aldrich - 726931

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

Sigma Aldrich - 462632

Packaging
1 g in glass bottle