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trans-Aconitic acid

trans-Aconitic acid structure

CAS No:
4023-65-8
Formula:
C6H6O6
Chemical Name:
trans-Aconitic acid
Synonyms:
1-Propene-1,2,3-tricarboxylic acid,(1E)-;1-Propene-1,2,3-tricarboxylic acid,(E)-;Aconitic acid,trans-;(1E)-1-Propene-1,2,3-tricarboxylic acid;trans-Aconitic acid;trans-1-Propene-1,2,3-tricarboxylic acid;(E)-Aconitic acid;(E)-1-Propene-1,2,3-tricarboxylic acid;(1E)-Prop-1-ene-1,2,3-tricarboxylic acid
Categories:
Food Additives > Sweeteners

Description

trans-Aconitic acid is present in normal human urine, and it has been suggested that is present in larger amounts with Reye's syndrome and organic aciduria. trans-Aconitic acid is a substrate of enzyme trans-aconitate 2-methyltransferase.

Solid|colourless or yellow crystals, leaves, or plates; pleasant winey acid taste; almost odourless

Trans-aconitic acid is the trans-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a trans-aconitate(3-).|A tricarboxylic acid with the formula (COOH)-CH2-C(COOH)=CH-COOH.

trans-Aconitic acid Basic Attributes

Molecular Weight：

174.108

Exact Mass：

174.11

EC Number：

207-877-0

UNII：

7DB37960CW

NSC Number：

43980

DSSTox ID：

DTXSID1048706

Color/Form：

LEAFLETS & PLATES FROM WATER|WHITE CRYSTALLINE POWDER|WHITE OR YELLOWISH CRYSTALLINE SOLID

HScode：

2917190090

Characteristics

PSA：

111.90000

XLogP3：

0.63

Appearance：

Solid

Density：

1.7±0.1 g/cm3

Melting Point：

173 °C

Boiling Point：

542.6±50.0 °C at 760 mmHg

Flash Point：

296.0±26.6 °C

Refractive Index：

1.571

Water Solubility：

Soluble in water at 20°C 400g/L. Slightly soluble in ether.

Vapor Pressure：

3.29E-13mmHg at 25°C

Dissociation Constants：

K1 AT 25 °C= 1.58X10-3; K2= 3.5X10-5

Collision Cross Section：

153.02 Å² [M+H]+ [CCS Type: DT, Method: stepped-field]|149.13 Å² [M+Na]+ [CCS Type: DT, Method: stepped-field]|131.88 Å² [M-H]- [CCS Type: DT, Method: stepped-field]|131.4 Å² [M-H]-

Experimental Properties：

DECOMP @ 209 °C (ELECTRICALLY HEATED BAR); DECOMP 198-199 °C (CAPILLARY IN OIL BATH @ 190 °C), 204-205 °C (CAPILLARY IN OIL BATH @ 195 °C)|NEEDLES FROM WATER; SOL IN WATER; SLIGHTLY SOL IN ETHER; MAX ABSORPTION (WATER): 389 NM (LOG E= 2.69); 411 NM (LOG E= 2.78) /CIS/|LEAFLETS FROM WATER & NEEDLES FROM WATER & ETHER; VERY SOL IN WATER; SOL IN ALCOHOL; SLIGHTLY SOL IN ETHER; SADTLER REF NUMBER: 23512 (IR, PRISM); MAX ABSORPTION: 411 NM (LOG E= 2.88); 432 NM (LOG E= 2.88) /TRANS/

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S24/25

RTECS Number：

UD2380000

Marks：

Xi:Irritant;

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

FDA Requirements：

FDA GRAS

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 14 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

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)...

Drug Information

MeSH Entry Terms：

Achilleic Acid

trans-Aconitic acid Use and Manufacturing

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...

Production

(1986) No Data

Manufacturing Info：

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

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

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
Complexity:251
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 4023-65-8

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