Suberic acid

HCID 10457CAS 505-48-6

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Grundinformationen

Standard-SMILES: O=C(O)CCCCCCC(=O)O
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
Summenformel: C8H14O4
Durchschnittliche Molmasse: 174,19 g/mol
Monoisotopische Masse: 174,08920893

Überblick

Suberic acid is an alpha,-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has a role as a human metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a suberate and a suberate(2-).

Namen und Bezeichner

Bevorzugter Name: Suberic acid
IUPAC: octanedioic acid

Namen und Synonyme

Octanedioic acidSUBERIC ACID505-48-61,6-Hexanedicarboxylic acidCork acid1,8-Octanedioic acidHexamethylenedicarboxylic acidDTXSID80216446U7Y4M9C1HNSC-25952CHEBI:9300DTXCID101644

Weitere Namen anzeigen

hydron;octanedioateRefChem:932329208-010-9Octane-1,8-dioic acid1,6-DicarboxyhexaneOctanedioc acidMFCD00004428Korksaeure

Datenbank-Bezeichner

CAS: 505-48-6、68937-72-4
PubChem CID: 10457
DTXSID: DTXSID8021644
ChEMBL: CHEMBL1162491
ChEBI: CHEBI:9300
UNII: 6U7Y4M9C1H
EC Number: 208-010-9
Nikkaji: J6.225A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 7
Schwere Atome: 12
Formalladung: 0
Komplexität: 135

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

Solubility11.9 mg/mL

Boiling Point345.50 °C. @ 760.00 mm Hg

Melting Point144 °C

Physical Description · 2 Einträge

Other Solid

Solid

Collision Cross Section · 2 Einträge

133.2 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

136 Å² [M-H]-

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.4% (7 of 291) of reports.

Warning

H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 291 reports by companies from 7 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Octanedioic acid

Octanedioic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanedioic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 23-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27209

Octanedioic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesEye Irrit. 2A (97.6%)