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10229-10-4 molecular structure
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pent-3-yn-1-ol

ChemBase ID: 89885
Molecular Formular: C5H8O
Molecular Mass: 84.11642
Monoisotopic Mass: 84.05751488
SMILES and InChIs

SMILES:
OCCC#CC
Canonical SMILES:
CC#CCCO
InChI:
InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,4-5H2,1H3
InChIKey:
IDYNOORNKYEHHO-UHFFFAOYSA-N

Cite this record

CBID:89885 http://www.chembase.cn/molecule-89885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pent-3-yn-1-ol
IUPAC Traditional name
3-pentyn-1-ol
Synonyms
pent-3-yn-1-ol
3-Pentyn-1-ol
3-Pentyn-1-ol
3-戊炔-1-醇
CAS Number
10229-10-4
EC Number
233-550-7
MDL Number
MFCD00002956
Beilstein Number
1735967
PubChem SID
24887112
24852525
162076740
PubChem CID
66295

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.139648  H Acceptors
H Donor LogD (pH = 5.5) 0.8345973 
LogD (pH = 7.4) 0.8345973  Log P 0.8345973 
Molar Refractivity 26.0973 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
154-157 °C(lit.) expand Show data source
154-157°C expand Show data source
Flash Point
129.2 °F expand Show data source
54 °C expand Show data source
Density
0.912 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.456 expand Show data source
n20/D 1.456(lit.) expand Show data source
Hydrophobicity(logP)
0.344 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1987 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
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
26-36 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-P305 + P351 + P338 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 1987 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C≡CCH2CH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225439 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 208698 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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