Suberic acid

HCID 10457CAS 505-48-6

기본 정보

표준 SMILES: O=C(O)CCCCCCC(=O)O
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
분자식: C8H14O4
평균 분자량: 174.19 g/mol
단동위원소 질량: 174.08920893

개요

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-).

이름 및 식별자

우선 이름: Suberic acid
IUPAC: octanedioic acid

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 12
형식 전하: 0
복잡도: 135

실험 및 물리화학적 성질

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 · 2건

Other Solid

Solid

Collision Cross Section · 2건

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

136 Å² [M-H]-

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 4건

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%)