Home > Compound List > Compound details
2117-11-5 molecular structure
click picture or here to close

pent-4-yn-2-ol

ChemBase ID: 108070
Molecular Formular: C5H8O
Molecular Mass: 84.11642
Monoisotopic Mass: 84.05751488
SMILES and InChIs

SMILES:
CC(O)CC#C
Canonical SMILES:
CC(CC#C)O
InChI:
InChI=1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3
InChIKey:
JTHLRRZARWSHBE-UHFFFAOYSA-N

Cite this record

CBID:108070 http://www.chembase.cn/molecule-108070.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pent-4-yn-2-ol
IUPAC Traditional name
pent-4-yn-2-ol
Synonyms
(±)-4-Pentyn-2-ol
4-PENTYNE-2-OL
(±)-4-Pentyn-2-ol
4-Pentyn-2-ol
pent-4-yn-2-ol
(±)-4-戊炔-2-醇
(±)-4-戊炔-2-醇
4-戊炔-2-醇
CAS Number
2117-11-5
EC Number
218-321-1
MDL Number
MFCD00004555
Beilstein Number
1734245
PubChem SID
24856305
162093577
PubChem CID
92915

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.189383  H Acceptors
H Donor LogD (pH = 5.5) 0.4147422 
LogD (pH = 7.4) 0.4147422  Log P 0.4147422 
Molar Refractivity 25.0153 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
126-127 °C(lit.) expand Show data source
126-127°C expand Show data source
Flash Point
37 °C expand Show data source
37°C(98°F) expand Show data source
98.6 °F expand Show data source
Density
0.892 expand Show data source
0.892 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4380 expand Show data source
n20/D 1.438 expand Show data source
n20/D 1.438(lit.) expand Show data source
Hydrophobicity(logP)
0.124 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
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
10-36/37/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
26-36 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, 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
Purity
≥98% expand Show data source
≥98.0% (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
HC≡CCH2CH(OH)CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205958 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 268992 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle