CAS 5390-04-5|pent-4-yn-1-ol|pent-4-yn-1-ol|Pent-4-yn-1-ol|4-PENTYN-1-OL|4-Pentyn-1-ol|4-戊炔-1-醇

General Information

Structure

Molecular Formula

C₅H₈O

Molecular Mass

84.11642

Exact Mass

84.05751488

Charge

InChI

InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2

InChIKey

CRWVOXFUXPYTRK-UHFFFAOYSA-N

Canonic Smiles

OCCCC#C

Isomeric Smiles

OCCCC#C

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

Polarizability

9.459557

Polar Surface Area

20.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

pent-4-yn-1-ol

IUPAC Traditional name

pent-4-yn-1-ol

Synonyms

Pent-4-yn-1-ol4-PENTYN-1-OL4-Pentyn-1-ol4-戊炔-1-醇

Names and Identifiers

Registration numbers

Beilstein Number

CAS Number

EC Number

MDL Number

PubChem SID

2488711416207674224858256

PubChem CID

79346

Registration numbers

Properties

Safety Information

Irritant

Flammable (F)

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05226068

MP Biomedicals Rare Chemical collection

Sigma Aldrich

302481

Packaging
5, 25 g in glass bottle

77053

Other Notes
Building block: selective C-alkylation of dianion1,2; Oxidation to the aldehyde and Grignard reaction3,4

Molecule Details

References

PubChem Literature

From Data Sources

• 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.

References

Bioactivity

PubChem BioAssay

Bioactivity