6-Hydroxyhexanoic Acid

HCID 14490CAS 1191-25-9

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Grundinformationen

Standard-SMILES: O=C(O)CCCCCO
InChIKey: IWHLYPDWHHPVAA-UHFFFAOYSA-N
Summenformel: C6H12O3
Durchschnittliche Molmasse: 132,16 g/mol
Monoisotopische Masse: 132,07864424

Namen und Bezeichner

Bevorzugter Name: 6-Hydroxyhexanoic Acid
IUPAC: 6-hydroxyhexanoic acid
Englischer Name: 6-Hydroxycaproic acid
Summenformel: C6H12O3
Molmasse: 132.16

Namen und Synonyme

6-Hydroxyhexanoic acid1191-25-9Hexanoic acid, 6-hydroxy-epsilon-Hydroxycaproic acid3Y3OX37NM85-hydroxypentanecarboxylic acidCHEBI:17869DTXSID00152316RefChem:104785DTXCID40748076-HYDROXYCAPROIC ACIDMFCD00046560

Weitere Namen anzeigen

6-hydroxyhexanoateNSC 6173198-Hydroxyhexanoic acid6-Hydroxycaproic acid,95%6-Hydroxycaproic Acid,Contains Lactone6-Hydroxycaproicacid,pract.,containslactone

6-hydroxy caproic acid6-hydroxy-hexanoic acid5-carboxypentanolUNII-3Y3OX37NM86-hydroxy-caproic acid6-Hydroxyhexanoic acid #Hexanoic acid,6-hydroxy-6-HYDROCAPROIC ACID

Datenbank-Bezeichner

CAS: 1191-25-9
PubChem CID: 14490
DTXSID: DTXSID00152316
ChEMBL: CHEMBL2006530
ChEBI: CHEBI:17869
UNII: 3Y3OX37NM8
EC Number: 681-173-5
Nikkaji: J262.001D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 9
Formalladung: 0
Komplexität: 80

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Kovats Retention Index2540.1

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-40 °C
Siedepunkt: 113 · 113-116 °C
Dichte: 0.981 · 0.981
Brechungsindex: 1.44 · 1.44
Flammpunkt: 110 °C · >110°C
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Aggregatzustand: Low Melting Crystalline Solid
pka: 4.75 · 4.75±0.10(Predicted)
Farbe: White
Wasserlöslichkeit: Soluble in water.
InChI: InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
InChIKey: IWHLYPDWHHPVAA-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCO
LogP: -0.191 · -0.191 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H228 (14.3%): Flammable solid [Danger Flammable solids]；H314 (14.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (71.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P240, P241, 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, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.