아코니트산
Aconitic Acid
기본 정보
- CAS
499-12-7- 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
개요
Aconitic acid is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-).
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 ACID499-12-71-Propene-1,2,3-tricarboxylic acidAchilleic acidCitridic acid3-Carboxy-2-pentenedioic acidDTXSID9060102Propene-1,2,3-tricarboxylic acidCHEBI:22211FEMA No. 201093371T1BXPNSC-7616
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)
RefChem:388769DTXCID5040756207-877-02-Pentenedioic acid, 3-carboxy-Achilleaic acidCitridinic AcidEquisetic 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
- 형식 전하
- 0
- 복잡도
- 251
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Color/Form
LEAFLETS & PLATES FROM WATER
WHITE CRYSTALLINE POWDER
WHITE OR YELLOWISH CRYSTALLINE SOLID
Solubility
1 G DISSOLVES IN 5.5 ML WATER @ 13 °C, 2 ML @ 25 °C; SOL IN 2 PARTS 88% ALCOHOL @ 12 °C; SLIGHTLY SOL IN ETHER
soluble in water and alcohol
(in ethanol)
DecompositionWhen heated to decomp ... emits acrid smoke.
Melting Point194-195 °C (WITH DECOMP)
Physical Description
White to yellowish solid; [Hawley]
colourless or yellow crystals, leaves, or plates; pleasant winey acid taste; almost odourless
Dissociation ConstantsK1 AT 25 °C= 1.58X10-3; K2= 3.5X10-5
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 97.8% (89 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 1-Propene-1,2,3-tricarboxylic acid
1-Propene-1,2,3-tricarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummaryEmergency treatment: non-toxic ingestion; Generally regarded as safe (GRAS) in food; [HSDB] Safe when used as a flavoring agent in food; [JECFA]
FDA RequirementsFDA GRAS
Hazard Classes and CategoriesNot Classified
독성 정보
Natural Pollution Sources
...IN LEAVES & TUBERS OF ACONITUM NAPELLUS L, RANUNCULACEAE, IN VARIOUS SPECIES OF ACHILLEA (COMPOSITAE) & EQUISETUM (EQUISETACEAE), IN BEET ROOT & IN SUGAR CANE.
...ISOLATED FROM EQUISETUM PALUSTRE (MARSH HORSETAIL)...
규제 정보
FDA RequirementsFDA GRAS
화학 및 산업
용도 및 제조
Uses
Naturally present in the leaves and tubers of beet root, sugar cane, and other plants; Used as a plasticizer for buna rubber and plastics and to make itaconic acid;; [Merck Index] Used as a flavor, antioxidant, and in the preparation of plasticizers and wetting agents; [HSDB]
MFR ITACONIC ACID; AS PLASTICIZER FOR BUNA RUBBER & PLASTICS; USED AS TRIETHYL OR TRIBUTYL ESTER
SYNTHETIC FLAVORING SUBSTANCE & ADJUVANT
PREPN OF PLASTICIZERS & WETTING AGENTS; ANTIOXIDANT; ORG SYNTHESES
U.S. Exports(1986) No Data
U.S. Imports(1986) No Data
U.S. Production(1986) No Data
Methods of Manufacturing
...COMMERCIALLY FROM CALCIUM MAGNESIUM ACONITATE RECOVERED FROM SUGAR CANE JUICE: MCCALIP, SEIBERT, IND ENG CHEM 33, 637 (1941); FROM MOLASSES: REGNA, BRUINS, IND ENG CHEM 48, 1268 (1956). MOST OF COMMERCIAL ACONITIC ACID IS, HOWEVER, MANUFACTURED BY SULFURIC ACID DEHYDRATION OF CITRIC ACID: BRUCE, ORG SYN COLL VOL II, P 12 (1943); BY USING METHANESULFONIC ACID INSTEAD OF SULFURIC: CRANSTON, US PATENT 2,727,066 (1955 TO DANIEL F KELLY). ...PREPD BY ANY OF ABOVE METHODS HAS THE TRANS-CONFIGURATION...
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
1-Propene-1,2,3-tricarboxylic acid: INACTIVE
REPORTED USES: NON-ALCOHOLIC BEVERAGES 0.20-2.0 PPM; ALCOHOLIC BEVERAGES 20 PPM; ICE CREAM, ICES, ETC 0.60 PPM; CANDY 0.60-3O PPM; BAKED GOODS 0.60-15 PPM; CHEWING GUM 28 PPM
FEMA NUMBER 2010
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