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957761-25-0 molecular structure
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2,6-bis(2-methylpropyl)aniline

ChemBase ID: 141377
Molecular Formular: C14H23N
Molecular Mass: 205.33912
Monoisotopic Mass: 205.18304974
SMILES and InChIs

SMILES:
CC(C)Cc1cccc(c1N)CC(C)C
Canonical SMILES:
CC(Cc1cccc(c1N)CC(C)C)C
InChI:
InChI=1S/C14H23N/c1-10(2)8-12-6-5-7-13(14(12)15)9-11(3)4/h5-7,10-11H,8-9,15H2,1-4H3
InChIKey:
PSIJIENWURFNAS-UHFFFAOYSA-N

Cite this record

CBID:141377 http://www.chembase.cn/molecule-141377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-bis(2-methylpropyl)aniline
IUPAC Traditional name
2,6-bis(2-methylpropyl)aniline
Synonyms
2,4-Bis(2-methylpropyl)benzenamine
2,6-Diisobutylaniline
2,4-双(2-甲基丙基)苯胺
2,6-二异丁基苯胺
CAS Number
957761-25-0
MDL Number
MFCD09836221
PubChem SID
162235611
PubChem CID
22340888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
683051 external link Add to cart Please log in.
Data Source Data ID
PubChem 22340888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5074134  LogD (pH = 7.4) 4.5232697 
Log P 4.5234756  Molar Refractivity 68.342 cm3
Polarizability 26.10858 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
107 °C expand Show data source
224.6 °F expand Show data source
Density
0.898 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.513 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H413 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C14H23N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 683051 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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