5-Hexynoic acid

HCID 143036CAS 53293-00-8

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Grundinformationen

Standard-SMILES: C#CCCCC(=O)O
InChIKey: VPFMEXRVUOPYRG-UHFFFAOYSA-N
Summenformel: C6H8O2
Durchschnittliche Molmasse: 112,13 g/mol
Monoisotopische Masse: 112,0524295

Überblick

Hex-5-ynoic acid is a hexynoic acid in which the triple bond is between the carbons at positions 5 and 6. It is a hexynoic acid and a terminal acetylenic compound.

Namen und Bezeichner

Bevorzugter Name: 5-Hexynoic acid
IUPAC: hex-5-ynoic acid
Englischer Name: 5-Hexynoic acid
Summenformel: C6H8O2
Molmasse: 112.13

Namen und Synonyme

5-Hexynoic acidhex-5-ynoic acid5-Hexyn-1-oic acidCHEBI:73511DTXSID60201415RefChem:102722DTXCID60123906610-982-8VPFMEXRVUOPYRG-UHFFFAOYSA-N53293-00-84-Ethynylbutyric acidMFCD00066346

Weitere Namen anzeigen

5-hexyne acid5-HexynoicAcid>5-Hexynoicacid,97%5-hexynoic acid GMPRARECHEM AL BO 1092TIMTEC-BB SBB0090905-HEXYNOIC ACID 98%

5-HEXYNOICACID5-Hexynoic acid, 97%cid_143036BDBM46128LMFA01030500CS-W009272PB42991EN300-111911

Datenbank-Bezeichner

CAS: 53293-00-8
PubChem CID: 143036
DTXSID: DTXSID60201415
ChEMBL: CHEMBL1525859
ChEBI: CHEBI:73511
EC Number: 610-982-8
Nikkaji: J110.916B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 118

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]

Physikochemische Eigenschaften

Schmelzpunkt: 27 °C · 27°C (estimate)
Siedepunkt: 224 · 224-225 °C(lit.)
Dichte: 1.016 g/mL · 1.016 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.449(lit.)
Flammpunkt: 230 °F · 230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 10 mg/mlMethanol: · Acetonitrile: Soluble: =10 mg/mlMethanol: Soluble: =10 mg/ml
pka: 4 · 4+-.0.10(Predicted)
Aggregatzustand: Liquid
Farbe: yellow
Wasserlöslichkeit: Miscible with water.
BRN: 1743192 · 1743192
InChI: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)
InChIKey: VPFMEXRVUOPYRG-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCC#C
CAS Datenbank: 53293 · 53293-00-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 3.6% (2 of 55) of reports.

Danger

H314 (21.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1C (21.8%)

Sicherheitsdaten

F: 10-23
wgk: 3
ridadr: 3265
hs_code: 29161900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 8
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5-Hexynoic acid is used in the preparation of hex-5-ynoic acid methyl ester by using p-toluenesulfonic acid as a reagent. It is also involved in chemical synthesis.