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3653-34-7 molecular structure
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3-amino-5-methylhexanoic acid

ChemBase ID: 35873
Molecular Formular: C7H15NO2
Molecular Mass: 145.1995
Monoisotopic Mass: 145.11027873
SMILES and InChIs

SMILES:
C(C(=O)O)C(N)CC(C)C
Canonical SMILES:
CC(CC(CC(=O)O)N)C
InChI:
InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
InChIKey:
MLYMSIKVLAPCAK-UHFFFAOYSA-N

Cite this record

CBID:35873 http://www.chembase.cn/molecule-35873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-5-methylhexanoic acid
IUPAC Traditional name
3-amino-5-methylhexanoic acid
Synonyms
(±)-3-Amino-5-methylhexanoic acid
(±)-3-Amino-5-methylcaproic acid
DL-β-Homoleucine
3-Amino-5-methylhexanoic acid
(±)-3-氨基-5-甲基己酸
DL-β-高亮氨酸
CAS Number
3653-34-7
MDL Number
MFCD01863281
Beilstein Number
4739227
PubChem SID
24852945
160999180
PubChem CID
2733735

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4476004  H Acceptors
H Donor LogD (pH = 5.5) -1.5326376 
LogD (pH = 7.4) -1.5029292  Log P -1.5033578 
Molar Refractivity 38.7952 cm3 Polarizability 15.66981 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
222-228 °C (dec.) expand Show data source
240 - 242 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
43 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 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
≥99.0% (NT) expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C7H15NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 21625 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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