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30389-18-5 molecular structure
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1-ethynylcyclohexan-1-amine

ChemBase ID: 145795
Molecular Formular: C8H13N
Molecular Mass: 123.19552
Monoisotopic Mass: 123.10479942
SMILES and InChIs

SMILES:
C#CC1(CCCCC1)N
Canonical SMILES:
C#CC1(N)CCCCC1
InChI:
InChI=1S/C8H13N/c1-2-8(9)6-4-3-5-7-8/h1H,3-7,9H2
InChIKey:
GDKOYYDQISQOMH-UHFFFAOYSA-N

Cite this record

CBID:145795 http://www.chembase.cn/molecule-145795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethynylcyclohexan-1-amine
IUPAC Traditional name
1-ethynylcyclohexan-1-amine
Synonyms
1-Ethynylcyclohexylamine
1-乙炔基环己基胺
1-乙炔基环己胺
CAS Number
30389-18-5
EC Number
250-172-8
MDL Number
MFCD00001489
PubChem SID
162239997
24850615
PubChem CID
121691

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 121691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6639723  LogD (pH = 7.4) -0.7389255 
Log P 1.3256634  Molar Refractivity 38.4028 cm3
Polarizability 15.185205 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
65-66 °C/20 mmHg(lit.) expand Show data source
65-66°C/20mm expand Show data source
Flash Point
107.6 °F expand Show data source
42 °C expand Show data source
42°C(108°F) expand Show data source
Density
0.913 expand Show data source
0.913 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4820 expand Show data source
n20/D 1.482(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2734 expand Show data source
UN2734 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
II 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
26-36/37/39-45-60 expand Show data source
TSCA Listed
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
H314-H318-H226 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
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
HC≡CC6H10NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 177024 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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