Traumatic Acid

HCID 5283028CAS 6402-36-4

기본 정보

표준 SMILES: O=C(O)/C=C/CCCCCCCCC(=O)O
InChIKey: MAZWDMBCPDUFDJ-VQHVLOKHSA-N
분자식: C12H20O4
평균 분자량: 228.28 g/mol
단동위원소 질량: 228.13615912

개요

Traumatic acid is a monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone. It has a role as a plant hormone.

이름 및 식별자

우선 이름: Traumatic Acid
IUPAC: (E)-dodec-2-enedioic acid
영어명: TRAUMATIC ACID
분자식: C12H20O4
분자량: 228.28

이름 및 동의어

Traumatic acid6402-36-4(E)-dodec-2-enedioic acidtrans-2-dodecenedioic acid2E-dodecenedioic acidDodec-2-enedioic acid(2E)-Dodecenedioic acidCHEBI:545687L7ND24937H2-dodecene-1,12-dicarboxylic acidNSC-8125FEMA NO. 4944

이름 더 보기

raumaticaciTaumatic acidTraumatic Acid >(E)-traumatic acidDodec-2-endisaeure

DTXSID00863778RefChem:190693DTXCID30909390229-019-4trans-Traumatic acid(2E)-dodec-2-enedioic acid2-Dodecenedioic acid2-Dodecenedioic acid, (2E)-

데이터베이스 식별자

CAS: 6402-36-4
PubChem CID: 5283028
DTXSID: DTXSID00863778
ChEMBL: CHEMBL470062
ChEBI: CHEBI:545687
UNII: L7ND24937H
EC Number: 229-019-4
Nikkaji: J208.287J、J5.789D

물성

구조 계산 물성

XLogP: 3
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 10
무거운 원자 수: 16
형식 전하: 0
복잡도: 233

실험 및 물리화학적 성질

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

Melting Point165.5 °C

Physical DescriptionSolid

Collision Cross Section161.9 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점: 165 · 165-167 °C(lit.)
끓는 점: 290.1 °C · 290.1°C (rough estimate)
밀도: 1.0051 · 1.0051 (rough estimate)
굴절률: 1.4627 · 1.4627 (estimate)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(매우 약간, 가열됨), DMSO(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.78 · 4.78±0.10(Predicted)
색상: 흰색에서 황백색까지
Merck: 14 · 14,9576
LogP: 2.686 · 2.686 (est)

화학적 성질

white to beige 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information2-Dodecenedioic acid, (2E)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2917.19.7050
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
기존화학 물질: KE-12900

화학 및 산업

약리 정보

Cellular LocationsExtracellular

응용 분야 · 1건

용도Traumatic Acid, is the product of a biosynthetic pathway from a physiological role of alpha-ketol fatty acids in plant lipid hydroperoxide lyase metabolism. This compound is also used in would healing as it stimulates cell division to form a protective callus around the wound site.