아코니트산

Aconitic Acid

HCID 309CAS 499-12-7

기본 정보

표준 SMILES
O=C(O)C=C(CC(=O)O)C(=O)O
InChIKey
GTZCVFVGUGFEME-UHFFFAOYSA-N
분자식
C6H6O6
평균 분자량
174.11 g/mol
단동위원소 질량
174.01643791

이름 및 식별자

우선 이름
Aconitic Acid
IUPAC
prop-1-ene-1,2,3-tricarboxylic acid
현지명
아코니트산
영어명
Aconitic Acid
분자식
C6H6O6
분자량
174.11

이름 및 동의어

ACONITIC ACIDAchilleic acid499-12-71-Propene-1,2,3-tricarboxylic acidCitridic acidEquisetic acid3-Carboxy-2-pentenedioic acidDTXSID9060102CHEBI:22211Propene-1,2,3-tricarboxylic acidFEMA No. 201093371T1BXP
이름 더 보기
아코니트산아코니트산(ACONITICACID)프로펜-1,2,3-트리카르복실산aconiticaci3-carboxyglutaconic acidAconitic Acid, 10 mM in DMSOTRAN-1,2,3-PROPENE TRICARBOXYLIC ACIDAconic acid(1,2,3-Propenetricarboxylic acid)
NSC-7616RefChem:388769DTXCID5040756207-877-02-Pentenedioic acid, 3-carboxy-Achilleaic acidCitridinic AcidGlutaconic acid, 3-carboxy-

데이터베이스 식별자

CAS
499-12-7
PubChem CID
309
DTXSID
DTXSID9060102
ChEMBL
CHEMBL153658
ChEBI
CHEBI:22211
EC Number
207-877-0

물성

구조 계산 물성

XLogP
-1
극성 표면적
112 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
6
회전 가능 결합 수
4
무거운 원자 수
12

물리화학적 성질

녹는점
192 °C · 192°C (rough estimate)
끓는 점
225.05 °C · 225.05°C (rough estimate)
밀도
1.4285 · 1.4285 (rough estimate)
굴절률
1.586 · 1.5860 (estimate)
FEMA
2010 · 2010 | ACONITIC ACID
용해도
16 % · Soluble 16 % in water at 13 ℃, 33% in water at 25 ℃. Decomposes when heated to 200° C. Soluble in alcohol and most perfume and flavor materials, poorly soluble in hydrocarbons (Terpenes, etc.).
화학적 성질 · 1건

Aconitic acid has pleasant, winey, acid taste; almost odorless. Aconitic acid of the trans-configuration can be isolated during the processing of sugarcane by precipitating it as the calcium salt from cane syrup or molasses. The concentration in molasses ranges from 1.8 to 2.5%. Aconitic acid may be synthesized from citric acid by dehydration with sulfuric acid or by catalytic dehydration. The cis-configuration is somewhat unstable and is readily rearranged to the trans form by heating. Trans-aconitic acid is decarboxylated to itaconic acid by heating to 180°F. The cis form occurs in plant and animal tissues as a metabolic intermediate in the Krebs cycle during the isomerization of citric acid to isocitric acid by the action of enzyme aconitase

안전 및 규제

안전 데이터

tsca
TSCA listed
독성
LD50 intravenous in mouse: 180mg/kg
기존화학 물질
KE-29440
유해 물질 데이터
499-12-7(Hazardous Substances Data)

화학 및 산업

응용 분야 · 2건

출처Reported found in beet root, sugarcane, the leaves and tubers of Aconitum napellus, and other natural products (Pelargonium species).

용도Aconitic Acid is a flavoring substance which occurs in the leaves and tubers of aconitum napellus l. And other ranunculaceae. Transaconitic acid can be isolated during sugar cane processing, by precipitation as the calcium salt from cane sugar or molasses. It may be synthesized by sulfuric acid dehydration of citric acid but not by the methanesulfonic acid method. It is used in a maximum level, as served, of 0.003% for baked goods, 0.002% for alcoholic beverages, 0.0015% for frozen dairy products, 0.0035% for soft candy, and 0.0005% or less for all other food categories.

제조 방법 · 1건

By dehydration of citric acid with concentrated H2SO4: Aconitic acid prepared by this or other methods has the transconfiguration; the cis-isomer is little known. Trans-aconitic acid can be isolated during sugarcane processing by precipitation as the calcium salt from cane sugar or molasses.

상·하류 제품 정보

공급사13 곳

成都彼样生物科技有限公司18108052721 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]

추가 설명

정의ChEBI: A tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3.

관련 반응

1건

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