베헤닉산

Docosanedioic acid

HCID 244872CAS 505-56-6

기본 정보

표준 SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: DGXRZJSPDXZJFG-UHFFFAOYSA-N
분자식: C22H42O4
평균 분자량: 370.6 g/mol
단동위원소 질량: 370.30830982

개요

Docosanedioic acid is an alpha,-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane.

이름 및 식별자

우선 이름: Docosanedioic acid
IUPAC: docosanedioic acid
현지명: 베헤닉산
영어명: Behenic acid
분자식: C22H42O4
분자량: 370.57

이름 및 동의어

Docosanedioic acid505-56-6Phellogenic acidFR7J081T20Docosan-1,22-dioic acidNSC-56159UNII-FR7J081T20CHEBI:76319DTXSID20198519NSC 56159FelogenatePhellogenate

이름 더 보기

베헤닉산N-DOCOSANOIC ACIDDICARBOXYLIC ACID C22C22Cork protoacidC22:0 FATTY ACIDDocosandioic acidCARBOXYLIC ACID C2222-DOCOSANEDIOIC ACID

1,22-DocosanedioateRefChem:1353611,20-Icosanedicarboxylate1,20-EicosanedicarboxylateDTXCID30121010624-095-9DGXRZJSPDXZJFG-UHFFFAOYSA-NFelogenic acid

데이터베이스 식별자

CAS: 505-56-6
PubChem CID: 244872
DTXSID: DTXSID20198519
ChEBI: CHEBI:76319
UNII: FR7J081T20
EC Number: 624-095-9
Nikkaji: J11.802H

물성

구조 계산 물성

XLogP: 8.6
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 21
무거운 원자 수: 26
형식 전하: 0
복잡도: 296

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 72 · 72-80 °C(lit.)
끓는 점: 306 °C · 306 °C (60 mmHg)
밀도: 0.9733 · 0.9733 (rough estimate)
굴절률: 1.4433 · 1.4433 (estimate)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.48 · 4.48±0.10(Predicted)
색상: 하얀색
BRN: 1801600 · 1801600
InChI: InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)
InChIKey: DGXRZJSPDXZJFG-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O

화학적 성질

white fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2917198090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Docosanedioic Acid is a Suberin fatty acid.

공급사50 곳

宁波合契生物科技有限公司15000428501;13958383020 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海策嵘生物科技有限公司[email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

추가 설명

정의ChEBI: An alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. Docosanedioic Acid is a Suberin fatty acid.