cis-Aconitic acid

IUPAC: (Z)-prop-1-ene-1,2,3-tricarboxylic acid

CAS 585-84-2

C₆H₆O₆

cis-Aconitic acid (CAS 585-84-2) is a chemical compound with molecular formula C₆H₆O₆ and molecular weight 174.11 g/mol . GHS signal word: Warning. Hazard classifications: Health Hazard.

What is cis-Aconitic acid?

Molecular Formula: C6H6O6
Molecular Weight: 174.11 g/mol
Melting Point: 125 °C
Boiling Point: 542.00 to 543.00 °C. @ 760.00 mm Hg
Solubility: 400.0 mg/mL

Description

Cis-aconitic acid is the cis-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a cis-aconitate(3-).

Structure Identifiers

SMILES: C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
InChI: 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-IWQZZHSRSA-N

Properties

Computed

Calculated molecular descriptors used in drug design and computational chemistry.

Exact Mass: 174.0164 Da
XLogP: -1.00
TPSA: 112.0 Ų
H-Bond Donors: 3
H-Bond Acceptors: 6
Complexity: 251
Formal Charge: 0

Experimental

Measured physical and chemical properties from experimental literature.

LogP: -0.140

Safety information

Signal Word

Warning

GHS Pictograms

GHS07

Hazard Statements

H302 Harmful if swallowed

Precautionary Statements

P261 Avoid breathing dust/fume/gas/mist/vapours/spray
P264 Wash thoroughly after handling
P270 Do not eat, drink or smoke when using this product
P271 Use only outdoors or in a well-ventilated area
P280 Wear protective gloves/protective clothing/eye protection/face protection
P302+P352 IF ON SKIN: Wash with soap and water
P304+P340 IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P305+P351+P338 IF IN EYES: Rinse continuously with water for several minutes. Remove contact lenses if present and easy to do, continue rinsing
P321 Specific treatment (see supplemental first aid instructions on this label)
P330 Rinse mouth
P403+P233 Store in a well-ventilated place. Keep container tightly closed
P405 Store locked up
P501 Dispose of contents/container to an approved waste disposal plant

Synonyms (102)

s4939
C00417
C16034
F827054
NCI7616
NSC7616
585-84-2
AAA58584
AS-81537
HSDB 635
NSC 7616
aconitate
AI3-14615
BBL012090
CCG-37620
DB-336432
EBC-48185
MSK157554
NSC227901
Q27104226
SBB069134
STK077565
Z57204893
bmse000705
CCRIS 2507
CS-0063693
EBC-616063
HMS5083P22
NS00069398
NSC 227901
NSC-227901
OF5471ZHRR
orb1299188
CHEBI:32805
cis-Aconate
EN300-18352
HY-W016814A
BDBM50036222
CHEMBL347285
MFCD00063184
SCHEMBL16935
(Z)-Aconitate
AB01333406-02
AKOS001426595
cis-aconitate
DTXSID30883449
cis-Aconic acid
NCGC00182966-01
NCGC00182966-03
UNII-93371T1BXP

Show 52 more names

UNII-OF5471ZHRR
WLN: QV1YVQU1VQ
Z-Aconitic acid
cis-Oxaloacetate
EINECS 207-877-0
EINECS 209-564-4
(Z)-Aconitic acid
cis-Aconitic acid
cis-aconitic-acid
cis-Aconitum acid
Cls-Aconitic acid
FEMA NO. 2010, Z-
Aconitic acid, (Z)-
Aconitic acid, cis-
cis-Oxaloacetic acid
BRD-K71756122-001-02-5
hydrogen cis-aconitate
3-Carboxyglutaconic acid
cis-Aconitic acid, >=98%
1,3-Propenetricarboxylic acid
1-propene-1,2,3-tricarboxylate
1-cis-2,3-Propenetricarboxylate
1,2,3-Propenetricarboxylic acid
propene-1,2,3-tricarboxylicacid
1-Propene-1,3-tricarboxylic acid
(Z)-1-Propene-1,2,3-tricarboxylate
cis-1-Propene-1,2,3-tricarboxylate
(1Z)-1-Propene-1,2,3-tricarboxylate
1-cis-2,3-Propenetricarboxylic acid
1,cis-2,3-Propenetricarboxylic acid
prop-1-ene-1,2,3-tricarboxylic acid
70398F21-6D08-4F6F-8E72-7AD7EFC52A8B
cis-Propene-1,2,3-tricarboxylic acid
(1Z)-Propene-1,2,3-tricarboxylic acid
(Z)-1-Propene-1,2,3-tricarboxylic acid
(Z)-PROP-1-ENE-1,2,3-TRICARBOXYLICACID
1-Propene-1,3-tricarboxylic acid, (Z)-
1-Propene-1,3-tricarboxylic acid, cis-
cis-1-propene-1,2,3-tricarboxylic acid
(1Z)-1-Propene-1,2,3-tricarboxylic acid
(1Z)prop-1-ene-1,2,3-tricarboxylic acid
(Z)-prop-1-ene-1,2,3-tricarboxylic acid
1-propene-cis(1,2),3-tricarboxylic acid
1,2,3-PROPENETRICARBOXYLIC ACID,(TRANS)
(1Z)-prop-1-ene-1,2,3-tricarboxylic acid
1-Propene-1,2,3-tricarboxylic acid, (E)-
1-Propene-1,2,3-tricarboxylic acid, (Z)-
1-Propene-1,2,3-tricarboxylic acid, cis-
1-Propene-1,trans-2,3-tricarboxylic acid
1-Propene-1,2,3-tricarboxylic acid, (1Z)-
1-Propene-1,2,3-tricarboxylic acid, trans
InChI=1/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

Frequently asked questions

What is the CAS number of cis-Aconitic acid?

The CAS Registry Number for cis-Aconitic acid is 585-84-2.

What is the IUPAC name of cis-Aconitic acid?

The IUPAC name of cis-Aconitic acid is (Z)-prop-1-ene-1,2,3-tricarboxylic acid.

What is the molecular formula of cis-Aconitic acid?

cis-Aconitic acid has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol.

What is the SMILES notation for cis-Aconitic acid?

The SMILES notation for cis-Aconitic acid is C(/C(=C/C(=O)O)/C(=O)O)C(=O)O.

What is the melting point of cis-Aconitic acid?

The melting point of cis-Aconitic acid is 125 °C.

What is the boiling point of cis-Aconitic acid?

The boiling point of cis-Aconitic acid is 542.00 to 543.00 °C. @ 760.00 mm Hg.

How soluble is cis-Aconitic acid?

Solubility of cis-Aconitic acid: 400.0 mg/mL.

Is cis-Aconitic acid hazardous?

cis-Aconitic acid carries the following GHS hazard classifications: Health Hazard. Signal word: Warning.

What are other names for cis-Aconitic acid?

cis-Aconitic acid is also known as (1Z)-1-Propene-1,2,3-tricarboxylate, (1Z)-1-Propene-1,2,3-tricarboxylic acid, (1Z)-prop-1-ene-1,2,3-tricarboxylic acid, (1Z)-Propene-1,2,3-tricarboxylic acid, (1Z)prop-1-ene-1,2,3-tricarboxylic acid.

Data sourced from PubChem CID 643757. Last updated Apr 28, 2026.

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