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6321-23-9 molecular structure
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4-methylcyclohexan-1-amine

ChemBase ID: 26221
Molecular Formular: C7H15N
Molecular Mass: 113.2007
Monoisotopic Mass: 113.12044949
SMILES and InChIs

SMILES:
NC1CCC(CC1)C
Canonical SMILES:
CC1CCC(CC1)N
InChI:
InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3
InChIKey:
KSMVBYPXNKCPAJ-UHFFFAOYSA-N

Cite this record

CBID:26221 http://www.chembase.cn/molecule-26221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylcyclohexan-1-amine
IUPAC Traditional name
4-methylcyclohexan-1-amine
Synonyms
4-Methylcyclohexanamine
4-Methylcyclohexylamine, mixture of cis and trans
(4-methylcyclohexyl)amine
4-甲基环己胺,顺反异构体混合物
CAS Number
6321-23-9
EC Number
228-673-8
MDL Number
MFCD00001495
PubChem SID
160989528
24850638
PubChem CID
80604

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5671144  LogD (pH = 7.4) -1.2820745 
Log P 1.4608308  Molar Refractivity 35.4816 cm3
Polarizability 14.445701 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)
Boiling Point
151-154 °C(lit.) expand Show data source
Flash Point
27 °C expand Show data source
80.6 °F expand Show data source
Density
0.855 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4531(lit.) expand Show data source
Storage Warning
IRRITANT 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
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
16-26-27-36/37/39-45 expand Show data source
TSCA Listed
false 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
95+% expand Show data source
97% expand Show data source
Linear Formula
CH3C6H10NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 177466 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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