1,2,3-丙烯三羧酸

Description

propene-1,2,3-tricarboxylic acid · CAS 499-12-7 · C6H6O6. UNII 93371T1BXP. Dissociation Constants: K1 AT 25 °C= 1.58X10-3; K2= 3.5X10-5.

Identification

CAS Registry Number	499-12-7
PubChem CID	309
Molecular formula	C6H6O6
IUPAC name	prop-1-ene-1,2,3-tricarboxylic acid
UNII (FDA)	93371T1BXP
FEMA number	2010
JECFA number	627

Computed Descriptors

Molecular Weight	174.11
XLogP3	-1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	174.01643791
Monoisotopic Mass	174.01643791
Topological Polar Surface Area	112
Heavy Atom Count	12
Formal Charge	0

Physical & Chemical Properties

Dissociation Constants	K1 AT 25 °C= 1.58X10-3; K2= 3.5X10-5

Physical description & handling notes

• White to yellowish solid; [Hawley]
• colourless or yellow crystals, leaves, or plates; pleasant winey acid taste; almost odourless
• LEAFLETS & PLATES FROM WATER
• WHITE CRYSTALLINE POWDER
• WHITE OR YELLOWISH CRYSTALLINE SOLID
• 194-195 °C (WITH DECOMP)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Nuts No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	97.8% (89 / 91)

GHS Hazard Classification

GHS notification summary	97.8% (89 / 91)

Documented 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
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index

Synonyms

ACONITIC ACID; Achilleic acid; 499-12-7; 1-Propene-1,2,3-tricarboxylic acid; Citridic acid; Equisetic acid; 3-Carboxy-2-pentenedioic acid; DTXSID9060102; CHEBI:22211; Propene-1,2,3-tricarboxylic acid; FEMA No. 2010; 93371T1BXP; NSC-7616; RefChem:388769; DTXCID5040756; 207-877-0

Frequently Asked Questions

What are the CAS number and molecular formula of propene-1,2,3-tricarboxylic acid?

CAS 499-12-7; molecular formula C6H6O6; molecular weight — g/mol.

What other names is propene-1,2,3-tricarboxylic acid known by?

ACONITIC ACID, Achilleic acid, 499-12-7, 1-Propene-1,2,3-tricarboxylic acid, Citridic acid, Equisetic acid.

What is the regulatory status of propene-1,2,3-tricarboxylic acid?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is propene-1,2,3-tricarboxylic acid classified as hazardous?

97.8% of GHS notifications report no hazard classification (89 of 91).

What are the key physical properties of propene-1,2,3-tricarboxylic acid?

Dissociation Constants: K1 AT 25 °C= 1.58X10-3; K2= 3.5X10-5.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.