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2411-36-1 molecular structure
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triheptylamine

ChemBase ID: 74457
Molecular Formular: C21H45N
Molecular Mass: 311.5887
Monoisotopic Mass: 311.35520045
SMILES and InChIs

SMILES:
N(CCCCCCC)(CCCCCCC)CCCCCCC
Canonical SMILES:
CCCCCCCN(CCCCCCC)CCCCCCC
InChI:
InChI=1S/C21H45N/c1-4-7-10-13-16-19-22(20-17-14-11-8-5-2)21-18-15-12-9-6-3/h4-21H2,1-3H3
InChIKey:
CLZGJKHEVKJLLS-UHFFFAOYSA-N

Cite this record

CBID:74457 http://www.chembase.cn/molecule-74457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
triheptylamine
IUPAC Traditional name
triheptylamine
Synonyms
Tri-n-heptylamine
Triheptylamine
三庚胺
CAS Number
2411-36-1
EC Number
219-316-7
MDL Number
MFCD00041936
Beilstein Number
1765773
PubChem SID
24889579
162039376
PubChem CID
75483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.668084  LogD (pH = 7.4) 5.003239 
Log P 8.162985  Molar Refractivity 103.0179 cm3
Polarizability 41.047688 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds 18  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
153°C expand Show data source
Density
0.806 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.446 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
26-36 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 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97.0% expand Show data source
Linear Formula
[CH3(CH2)6]3N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 91896 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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