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13532-77-9 molecular structure
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5-amino-2,2-dimethylpentan-1-ol

ChemBase ID: 18317
Molecular Formular: C7H17NO
Molecular Mass: 131.21598
Monoisotopic Mass: 131.13101417
SMILES and InChIs

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

Cite this record

CBID:18317 http://www.chembase.cn/molecule-18317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
13532-77-9
MDL Number
MFCD00043626
PubChem SID
24882765
160981624
PubChem CID
139489

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.999702  H Acceptors
H Donor LogD (pH = 5.5) -2.574671 
LogD (pH = 7.4) -2.1545045  Log P 0.44930387 
Molar Refractivity 39.1918 cm3 Polarizability 15.770842 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
108 °C expand Show data source
226.4 °F expand Show data source
Hydrophobicity(logP)
0.263 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon/Air Sensitive expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36-43 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H317-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H17NO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05224438 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 636266 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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