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6261-22-9 molecular structure
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pent-2-yn-1-ol

ChemBase ID: 89888
Molecular Formular: C5H8O
Molecular Mass: 84.11642
Monoisotopic Mass: 84.05751488
SMILES and InChIs

SMILES:
OCC#CCC
Canonical SMILES:
CCC#CCO
InChI:
InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,2,5H2,1H3
InChIKey:
WLPYSOCRPHTIDZ-UHFFFAOYSA-N

Cite this record

CBID:89888 http://www.chembase.cn/molecule-89888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pent-2-yn-1-ol
IUPAC Traditional name
pent-2-yn-1-ol
Synonyms
2-Pentyn-1-ol
2-Pentyn-1-ol
2-戊炔-1-醇
CAS Number
6261-22-9
EC Number
228-411-2
MDL Number
MFCD00040915
Beilstein Number
1734007
PubChem SID
162076743
24860304
PubChem CID
80421

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.554168  H Acceptors
H Donor LogD (pH = 5.5) 0.99050474 
LogD (pH = 7.4) 0.99050444  Log P 0.99050474 
Molar Refractivity 25.9433 cm3 Polarizability 9.459557 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
154°C expand Show data source
84-85 °C/57 mmHg(lit.) expand Show data source
84-85°C/57mm expand Show data source
Flash Point
136.4 °F expand Show data source
58 °C expand Show data source
58°C(136°F) expand Show data source
Density
0.909 g/mL at 25 °C(lit.) expand Show data source
0.910 expand Show data source
Refractive Index
1.4520 expand Show data source
n20/D 1.452(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1987 expand Show data source
UN1987 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
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280G-P305+P351+P338 expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1987 3/PG 3 expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2H5C≡CCH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201507 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 335312 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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