5-amino-2,2-dimethylpentan-1-ol

• ChemBase ID: 18317
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: C(CO)(CCCN)(C)C
• Canonical SMILES: NCCCC(CO)(C)C
• InChI: InChI=1S/C7H17NO/c1-7(2,6-9)4-3-5-8/h9H,3-6,8H2,1-2H3
• InChIKey: ZOOPONUAQQEUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,2-dimethylpentan-1-ol
• IUPAC Traditional name: 5-amino-2,2-dimethylpentan-1-ol
• Synonyms: 5-Amino-2,2-dimethyl-pentan-1-ol; 2,2-DIMETHYL-5-AMINO-1-PENTANOL; 5-amino-2,2-dimethylpentan-1-ol; 2,2-Dimethyl-5-amino-1-pentanol; 5-Amino-2,2-dimethyl-1-pentanol; 5-Amino-2,2-dimethyl-1-pentyl alcohol; 5-Amino-2,2-dimethylpentanol; 5-Amino-2,2-dimethylpentanol 98%; 5-氨基-2,2-二甲基戊醇

Database IDs

• CAS Number: 13532-77-9
• MDL Number: MFCD00043626
• PubChem SID: 24882765; 160981624
• PubChem CID: 139489

CALCULATED PROPERTIES

• Acid pKa: 17.999702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.574671
• LogD (pH = 7.4): -2.1545045
• Log P: 0.44930387
• Molar Refractivity: 39.1918 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 108 °C; 226.4 °F
• Hydrophobicity(logP): 0.263

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Air Sensitive
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H17NO

DETAILS

MP Biomedicals - 05224438

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 636266

Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Reductive amination with borohydride and borane reducing agents1
• Copper-catalyzed N- and O-arylation with aryl iodides2
• Preparation of N-(alkyl)arylamine derivatives via selective room-temperature carbon-nitrogen coupling reaction using copper iodide as catalyst and diketone as ligand3