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2809-67-8 molecular structure
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oct-2-yne

ChemBase ID: 110818
Molecular Formular: C8H14
Molecular Mass: 110.19676
Monoisotopic Mass: 110.10955045
SMILES and InChIs

SMILES:
CCCCCC#CC
Canonical SMILES:
CCCCCC#CC
InChI:
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H3
InChIKey:
QCQALVMFTWRCFI-UHFFFAOYSA-N

Cite this record

CBID:110818 http://www.chembase.cn/molecule-110818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oct-2-yne
IUPAC Traditional name
2-octyne
Synonyms
2-Octyne
n-Pentyl methyl acetylene
2-OCTYNE
2-辛炔
CAS Number
2809-67-8
EC Number
220-553-3
MDL Number
MFCD00027302
Beilstein Number
1697689
PubChem SID
24871960
162096495
PubChem CID
17769

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 3.604982 
LogD (pH = 7.4) 3.604982  Log P 3.604982 
Molar Refractivity 37.9716 cm3 Polarizability 14.411801 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-61°C expand Show data source
Boiling Point
137 °C(lit.) expand Show data source
137-138°C expand Show data source
138°C expand Show data source
Flash Point
18 °C expand Show data source
28°C(82°F) expand Show data source
64.4 °F expand Show data source
Density
0.759 g/mL at 25 °C(lit.) expand Show data source
0.760 expand Show data source
0.7956 g/ml expand Show data source
Refractive Index
1.4280 expand Show data source
n20/D 1.428 expand Show data source
n20/D 1.428(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3295 expand Show data source
UN3295 expand Show data source
MSDS Link
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
III expand Show data source
Risk Statements
10-65 expand Show data source
11-36/37/38 expand Show data source
R:10 expand Show data source
Safety Statements
16-26-36 expand Show data source
16-62 expand Show data source
S:9-16-29 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
H304-H226 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
P210-P301+P330+P331-P315 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3295 3/PG 2 expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C≡C(CH2)4CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216460 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 484644 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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