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51609-06-4 molecular structure
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N-tert-butylcyclohexanamine

ChemBase ID: 138802
Molecular Formular: C10H21N
Molecular Mass: 155.28044
Monoisotopic Mass: 155.16739968
SMILES and InChIs

SMILES:
CC(C)(C)NC1CCCCC1
Canonical SMILES:
CC(NC1CCCCC1)(C)C
InChI:
InChI=1S/C10H21N/c1-10(2,3)11-9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3
InChIKey:
MTEWAFVECQBILW-UHFFFAOYSA-N

Cite this record

CBID:138802 http://www.chembase.cn/molecule-138802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-tert-butylcyclohexanamine
IUPAC Traditional name
N-tert-butylcyclohexanamine
Synonyms
N-tert-Butylcyclohexylamine
N-叔丁基环己胺
CAS Number
51609-06-4
EC Number
257-320-0
MDL Number
MFCD00075598
Beilstein Number
2689180
PubChem SID
24863313
162233053
PubChem CID
103920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
374504 external link Add to cart Please log in.
Data Source Data ID
PubChem 103920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5790726  LogD (pH = 7.4) -0.41248825 
Log P 2.6603518  Molar Refractivity 49.5132 cm3
Polarizability 19.986317 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)
Boiling Point
172-174 °C(lit.) expand Show data source
Flash Point
122 °F expand Show data source
50 °C expand Show data source
Density
0.834 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.448(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2734 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-34 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 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 2734 8/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H11NHC(CH3)3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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