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626-23-3 molecular structure
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bis(butan-2-yl)amine

ChemBase ID: 148233
Molecular Formular: C8H19N
Molecular Mass: 129.24316
Monoisotopic Mass: 129.15174961
SMILES and InChIs

SMILES:
CCC(C)NC(C)CC
Canonical SMILES:
CCC(NC(CC)C)C
InChI:
InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3
InChIKey:
OBYVIBDTOCAXSN-UHFFFAOYSA-N

Cite this record

CBID:148233 http://www.chembase.cn/molecule-148233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(butan-2-yl)amine
IUPAC Traditional name
bis(sec-butyl)amine
Synonyms
Di-sec-butylamine, mixture of (±) and meso
Bis(2-methylpropyl)amine
Di-sec-butylamine, (±) + meso
二仲丁胺,内外消旋异构体混合物
二仲丁胺, (+/-) +内消旋
CAS Number
626-23-3
EC Number
210-937-9
MDL Number
MFCD00009326
PubChem SID
162242409
24858585
PubChem CID
12277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.84031254  LogD (pH = 7.4) -0.66430116 
Log P 2.3989322  Molar Refractivity 42.0762 cm3
Polarizability 17.036163 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-70°C expand Show data source
Boiling Point
134-136°C expand Show data source
135 °C/765 mmHg(lit.) expand Show data source
Flash Point
21 °C expand Show data source
24°C(75°F) expand Show data source
69.8 °F expand Show data source
Density
0.753 expand Show data source
0.753 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4100 expand Show data source
n20/D 1.41(lit.) expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2733 expand Show data source
UN2733 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
10-20/21/22 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H225-H314-H302-H312-H332 expand Show data source
H226-H302-H312-H332 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2733 3/PG 2 expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
[C2H5CH(CH3)]2NH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 307351 external link
Packaging
50, 250 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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