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102-82-9 molecular structure
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tributylamine

ChemBase ID: 123403
Molecular Formular: C12H27N
Molecular Mass: 185.34948
Monoisotopic Mass: 185.21434987
SMILES and InChIs

SMILES:
N(CCCC)(CCCC)CCCC
Canonical SMILES:
CCCCN(CCCC)CCCC
InChI:
InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
InChIKey:
IMFACGCPASFAPR-UHFFFAOYSA-N

Cite this record

CBID:123403 http://www.chembase.cn/molecule-123403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tributylamine
IUPAC Traditional name
tributylamine
Synonyms
tributylamine
Tri-n-butylamine
N,N,N-tributylamine
Tri-n-butylamine
Tributylamine
三正丁基胺
三丁胺
CAS Number
102-82-9
EC Number
203-058-7
MDL Number
MFCD00009431
Beilstein Number
1698872
Merck Index
149618
PubChem SID
24889403
162217756
24889404
24870719
PubChem CID
7622
Chemspider ID
7340
Wikipedia Title
Tributylamine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.666948  LogD (pH = 7.4) 1.0014513 
Log P 4.1618667  Molar Refractivity 61.6089 cm3
Polarizability 24.42432 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
50 mg/L (20 °C) in water expand Show data source
Apperance
Colorless to yellow liquid expand Show data source
Melting Point
<-70°C expand Show data source
-70 °C(lit.) expand Show data source
-70°C expand Show data source
-72 - -70°C expand Show data source
Boiling Point
214°C expand Show data source
216 °C(lit.) expand Show data source
216°C expand Show data source
Flash Point
145.4 °F expand Show data source
63 °C expand Show data source
71°C(159°F) expand Show data source
86°C (186.8°F) expand Show data source
Auto Ignition Point
410 °F expand Show data source
Density
0.778 expand Show data source
0.778 g/mL at 25 °C(lit.) expand Show data source
0.78 g/cm3 expand Show data source
Refractive Index
1.4290 expand Show data source
n20/D 1.428(lit.) expand Show data source
n20/D 1.429 expand Show data source
Vapor Pressure
0.3 mmHg ( 20 °C) expand Show data source
2.4 mmHg ( 55 °C) expand Show data source
Vapor Density
6.38 (vs air) expand Show data source
Hydrophobicity(logP)
4.779 expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
YA0350000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2542 expand Show data source
UN2542 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
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
22-23/24-36/38-51/53 expand Show data source
22-23/24-38 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
26-36/37-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Explode Limits
6 % expand Show data source
GHS Hazard statements
H302-H310 + H330-H315 expand Show data source
H310-H330-H302-H315-H319-H227-H401-H411 expand Show data source
GHS Precautionary statements
P210-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A expand Show data source
P260-P280-P284-P302 + P350-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2542 6.1/PG 2 expand Show data source
Purity
≥98.5% expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
puriss. p.a. expand Show data source
puriss. plus expand Show data source
Impurities
≤0.2% water expand Show data source
Cation Traces
Al: ≤0.5 mg/kg expand Show data source
Ba: ≤0.1 mg/kg expand Show data source
Bi: ≤0.1 mg/kg expand Show data source
Ca: ≤0.5 mg/kg expand Show data source
Cd: ≤0.05 mg/kg expand Show data source
Co: ≤0.02 mg/kg expand Show data source
Cr: ≤0.02 mg/kg expand Show data source
Cu: ≤0.02 mg/kg expand Show data source
Fe: ≤0.1 mg/kg expand Show data source
K: ≤0.5 mg/kg expand Show data source
Li: ≤0.1 mg/kg expand Show data source
Mg: ≤0.1 mg/kg expand Show data source
Mn: ≤0.02 mg/kg expand Show data source
Mo: ≤0.1 mg/kg expand Show data source
Na: ≤0.5 mg/kg expand Show data source
Ni: ≤0.02 mg/kg expand Show data source
Pb: ≤0.1 mg/kg expand Show data source
Sr: ≤0.1 mg/kg expand Show data source
Zn: ≤0.1 mg/kg expand Show data source
Linear Formula
[CH3(CH2)3]3N expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 471313 external link
Packaging
18 L in comp drum
25, 250 mL in glass bottle
2, 2.5 L in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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