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5390-04-5 molecular structure
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pent-4-yn-1-ol

ChemBase ID: 89887
Molecular Formular: C5H8O
Molecular Mass: 84.11642
Monoisotopic Mass: 84.05751488
SMILES and InChIs

SMILES:
OCCCC#C
Canonical SMILES:
OCCCC#C
InChI:
InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2
InChIKey:
CRWVOXFUXPYTRK-UHFFFAOYSA-N

Cite this record

CBID:89887 http://www.chembase.cn/molecule-89887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pent-4-yn-1-ol
IUPAC Traditional name
pent-4-yn-1-ol
Synonyms
4-PENTYN-1-OL
Pent-4-yn-1-ol
4-Pentyn-1-ol
4-戊炔-1-醇
CAS Number
5390-04-5
EC Number
226-383-6
MDL Number
MFCD00002974
Beilstein Number
1736712
PubChem SID
24887114
162076742
24858256
PubChem CID
79346

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.786217  H Acceptors
H Donor LogD (pH = 5.5) 0.44273585 
LogD (pH = 7.4) 0.44273585  Log P 0.44273585 
Molar Refractivity 25.1975 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
153-155°C expand Show data source
154-155 °C(lit.) expand Show data source
154-155°C expand Show data source
60°C expand Show data source
Flash Point
143.6 °F expand Show data source
62 °C expand Show data source
62°C(143°F) expand Show data source
Density
0.904 g/mL at 25 °C(lit.) expand Show data source
0.907 expand Show data source
0.913 g/ml expand Show data source
Refractive Index
1.4450 expand Show data source
n20/D 1.445 expand Show data source
n20/D 1.445(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) 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
Risk Statements
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
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P260-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
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
HC≡CCH2CH2CH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05226068 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 302481 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 77053 external link
Other Notes
Building block: selective C-alkylation of dianion1,2; Oxidation to the aldehyde and Grignard reaction3,4

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Readily forms a dilithio-derivative, allowing regioselective C-alkylation in the 5-position without the need for protection of the alcohol function. Thus, alkylation with the THP ether of 5-bromopentanol gives a 10-carbon chain as part of the synthesis of a macrolide pheromone, and in other natural product syntheses: J. Org. Chem., 58, 7535 (1993), and references therein.
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PATENTS

PATENTS

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INTERNET

INTERNET

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