Suberic acid

HCID 10457

データを補完しています。通常は 1 分以内に完了します

基本情報

CAS: 505-48-6
標準SMILES: O=C(O)CCCCCCC(=O)O
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
分子式: C8H14O4
平均分子量: 174.19 g/mol
単同位体質量: 174.08920893

概要

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-).

名称と識別子

優先名称: Suberic acid
IUPAC: octanedioic acid

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性補完中

XLogP: 1
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 7
重原子数: 12
形式電荷: 0
複雑度: 135

実験および物理化学的性質

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 件

Other Solid

Solid

Collision Cross Section · 2 件

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

136 Å² [M-H]-

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 4 件

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%)