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4079-68-9 molecular structure
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diethyl(prop-2-yn-1-yl)amine

ChemBase ID: 107026
Molecular Formular: C7H13N
Molecular Mass: 111.18482
Monoisotopic Mass: 111.10479942
SMILES and InChIs

SMILES:
CCN(CC)CC#C
Canonical SMILES:
CCN(CC#C)CC
InChI:
InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3
InChIKey:
JZJXKEWVUBVOEH-UHFFFAOYSA-N

Cite this record

CBID:107026 http://www.chembase.cn/molecule-107026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl(prop-2-yn-1-yl)amine
IUPAC Traditional name
2-propyn-1-amine, N,N-diethyl-
Synonyms
3-DIETHYLAMINO-1-PROPYNE
1-DIETHYLAMINO-2-PROPYNE
3-Diethylamino-1-propyne
N,N-Diethylpropargylamine
N,N-Diethylpropargylamine
3-Diethylamino-1-propyne
3-二乙基氨基-1-丙炔
CAS Number
4079-68-9
EC Number
223-804-5
MDL Number
MFCD00039881
Beilstein Number
1098468
PubChem SID
162093490
24858885
24858884
PubChem CID
20010

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0771291  LogD (pH = 7.4) -0.49137768 
Log P 1.1318684  Molar Refractivity 37.0655 cm3
Polarizability 14.080099 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
118-120 °C(lit.) expand Show data source
119-120°C expand Show data source
Flash Point
20 °C expand Show data source
20°C(68°F) expand Show data source
68 °F expand Show data source
Density
0.80 g/mL at 20 °C(lit.) expand Show data source
0.804 expand Show data source
Refractive Index
1.4305 expand Show data source
n20/D 1.434 expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
RTECS
UK5775000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Highly flammable Highly flammable (F+) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2733 expand Show data source
UN2733 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-20/21/22-34 expand Show data source
11-20/21/22-36-41 expand Show data source
11-21/22-34 expand Show data source
R:22-27 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
16-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H311-H314 expand Show data source
H225-H311-H302-H332-H314-H318 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338-P310 expand Show data source
P210-P280-P305+P351+P338-P309-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 2733 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (GC) expand Show data source
≥99.0% (GC) expand Show data source
98+% expand Show data source
Grade
for protein sequence analysis expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
HC≡CCH2N(CH2CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05208955 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05202272 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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