trans-Aconitic acid (HCID 444212)

이름 및 식별자

우선 이름: trans-Aconitic acid
IUPAC: (E)-prop-1-ene-1,2,3-tricarboxylic acid
영어명: TRANS-ACONITIC ACID
분자식: C6H6O6
분자량: 174.11

이름 및 동의어

trans-Aconitic acid4023-65-8(E)-prop-1-ene-1,2,3-tricarboxylic acidtrans-Aconitate(1E)-prop-1-ene-1,2,3-tricarboxylic acidAconitic acid, (E)-DTXSID10487061-Propene-1,2,3-tricarboxylic acid, (1E)-7DB37960CWNSC-43980DTXCID8028632CHEBI:32806

이름 더 보기

citridic acidACHILLEIC ACIDTRANS-4-METHYLCYCLOHEXYLAMINEAKOS NCG1-0088equisetic acid

FEMA NO. 2010, E-RefChem:1100251223-688-6(E)-1-Propene-1,2,3-tricarboxylic acid(E)-Aconitic acidtrans Aconitic acidtransaconitic acidaconitate

데이터베이스 식별자

CAS: 4023-65-8、499-12-7
PubChem CID: 444212
DTXSID: DTXSID1048706
ChEBI: CHEBI:32806
UNII: 7DB37960CW
EC Number: 223-688-6
Nikkaji: J79.903C

물성

구조 계산 물성

XLogP: -1
극성 표면적: 112 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 251

실험 및 물리화학적 성질

LogP-0.140

Solubility472.5 mg/mL

Melting Point187 - 191 °C

Physical DescriptionSolid

Collision Cross Section · 2건

149.13 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]；153.02 Å² [M+H]+ [CCS Type: DT; Method: stepped-field]；131.88 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

148.2 Å² [M+Na]+；152 Å² [M+H]+；131.4 Å² [M-H]-

물리화학적 성질

녹는점: 190 °C · 190 °C (dec.)(lit.)
끓는 점: 225.05 °C · 225.05°C (rough estimate)
밀도: 0.56 g/cm3 · 0.56 g/cm3 (20℃)
굴절률: 1.586 · 1.5860 (estimate)
FEMA: 2010 · 2010 | ACONITIC ACID
저장 조건: 30 °C · Store below +30°C.
용해도: 400 g/L · 400g/L
산도 계수 (pKa): 2.8 · 2.8(at 25℃)
물리적 상태: 고체
색상: 흰색에서 황백색까지
수소이온지수(pH): 3.14 · 3.14(1 mM solution);2.48(10 mM solution);1.92(100 mM solution)
냄새: 100 %에서 · 100.00%에서. 야채 곰팡내 나는 너트 건조 토스트
냄새 유형: 채소
수용성: 20 °C에서 · 20°C에서 물에 용해됨 400g/L. 에테르에 약간 용해됩니다.
BRN: 1725830 · 1725830
InChI: 1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: OC(=O)C\C(=C/C(O)=O)C(O)=O
LogP: -0.14 · -0.14
EPA: 1 · 1-Propene-1,2,3-tricarboxylic acid, (1E)- (4023-65-8)

화학적 성질

WHITE TO OFF-WHITE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 50% (7 of 14) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (42.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 14 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 7 of 14 reports by companies.；There are 3 notifications provided by 7 of 14 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory Information · 3건

Chemical: 1-Propene-1,2,3-tricarboxylic acid, (E)-

Status: Active Update: 12-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31773

1-Propene-1,2,3-tricarboxylic acid, (1E)-: 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 CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (42.9%)

규제 정보

Regulatory Information · 3건

Chemical: 1-Propene-1,2,3-tricarboxylic acid, (E)-

Status: Active Update: 12-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31773

1-Propene-1,2,3-tricarboxylic acid, (1E)-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: UD2380000
HS 번호: 2917.19.7050
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-37/39-36-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

General Manufacturing Information1-Propene-1,2,3-tricarboxylic acid, (1E)-: ACTIVE

응용 분야 · 2건

용도It plays an important role as an antimicrobial agent that blocks the transformation of Leishmania donovani amastigotes to prostigotes. trans-Aconitic acid is also used in synthesis of aconitate esters. It may be used for cross-linking polyvinyl alcohol film for preparing composite nanofiltration membranes.

일반 설명trans-Aconitic acid is inhibitor of the tricarboxylic acid cycle and was identified in range grasses.