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3399-73-3 molecular structure
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2-(cyclohex-1-en-1-yl)ethan-1-amine

ChemBase ID: 121190
Molecular Formular: C8H15N
Molecular Mass: 125.2114
Monoisotopic Mass: 125.12044949
SMILES and InChIs

SMILES:
C1(=CCCCC1)CCN
Canonical SMILES:
NCCC1=CCCCC1
InChI:
InChI=1S/C8H15N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7,9H2
InChIKey:
IUDMXOOVKMKODN-UHFFFAOYSA-N

Cite this record

CBID:121190 http://www.chembase.cn/molecule-121190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(cyclohex-1-en-1-yl)ethan-1-amine
IUPAC Traditional name
2-(cyclohex-1-en-1-yl)ethanamine
Synonyms
1-Cyclohexene-1-ethanamine
2-(1-Cyclohexenyl)ethylamine
2-(cyclohex-1-en-1-yl)ethanamine
1-环己烯基-1-乙胺
2-(1-环己烯基)乙胺
CAS Number
3399-73-3
EC Number
222-267-4
MDL Number
MFCD00012058
Beilstein Number
774030
PubChem SID
24855489
162215543
PubChem CID
76938

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5732545  LogD (pH = 7.4) -1.1287739 
Log P 1.4498599  Molar Refractivity 41.1918 cm3
Polarizability 16.06087 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)
Melting Point
-55°C expand Show data source
Boiling Point
53-54 °C/2.5 mmHg(lit.) expand Show data source
53-54°C/2.5mm expand Show data source
Flash Point
136.4 °F expand Show data source
57°C(134°F) expand Show data source
58 °C expand Show data source
Density
0.898 g/mL at 25 °C(lit.) expand Show data source
0.899 expand Show data source
Refractive Index
1.4865 expand Show data source
n20/D 1.4865(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
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-36/37/39-45 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
97% expand Show data source
98% expand Show data source
Linear Formula
C6H9CH2CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 255866 external link
Packaging
5, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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