1,1-Cyclopropanedicarboxylic acid
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Basic information
- CAS
598-10-7- Standard SMILES
O=C(O)C1(C(=O)O)CC1- InChIKey
FDKLLWKMYAMLIF-UHFFFAOYSA-N- Molecular formula
- C5H6O4
- Average molar mass
- 130.1 g/mol
- Monoisotopic mass
- 130.02660867
Names & identifiers
- Preferred name
- 1,1-Cyclopropanedicarboxylic acid
- IUPAC
- cyclopropane-1,1-dicarboxylic acid
- English name
- 1,1-Cyclopropanedicarboxylic acid
- Molecular formula
- C5H6O4
- Molecular weight
- 130.1
Names & synonyms
598-10-71,1-Cyclopropanedicarboxylic acid1,1-CyclopropanedicarboxylateT2P6A98UKVDTXSID20208526CPrDCARefChem:906580DTXCID70131017209-917-2Cyclopropane-1,1-dicarboxylic acidMFCD00013727NSC626865
Show more names
RARECHEM AL BO 0836Cabozantinib Impurity 721,1-DicarboxycyclopropaneCyclopropan-1,1-dicarbonsureCYCLOPROPANE-1,1-DICARBOXYLICCycloprpopane-1,1-Dicarboxylic1-Cyclopropanedicarboxylic acid
Vinaconic acidcyclopropane-1,1-dicarboxylicacidCyclopropanedicarboxylic acid1-Carboxycyclopropanecarboxylic Acid; Ethylenemalonic Acid; NSC 626865;Cyclopropane, 3Vinyl-malonic acid9TYEthylenemalonic acid
Database identifiers
- CAS
598-10-7- PubChem CID
- 69017
- DTXSID
DTXSID20208526- ChEMBL
CHEMBL1993862- UNII
- T2P6A98UKV
- EC Number
- 209-917-2
- Nikkaji
- J6.789J
Properties
Computed structural propertiesFilling in
- XLogP
- -0.2
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 152
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 134 · 134-136 °C(lit.)
- Boiling point
- 200.75 °C · 200.75°C (rough estimate)
- Density
- 1.3985 · 1.3985 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 1 g/10 · methanol: soluble1g/10 mL, clear, colorless
- pka
- 1.82 · 1.82(at 25℃)
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- Soluble
- BRN
- 1864823 · 1864823
- InChI
- InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
- InChIKey
- FDKLLWKMYAMLIF-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)(C(O)=O)CC1
- CAS DataBase Reference
- 598 · 598-10-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36/37/38-34
- Safety Statements
- 26 · 26-36-45-36/37/39
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29172090 · 29172090
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (98.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1A (98.1%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29172090
- risk_code
- 36/37/38-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi,C
- hazard_note
- Irritant
- safety_code
- 26-36-45-36/37/39
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
Uses1,1-Cyclopropanedicarboxylic acid, is used as an inhibitor of 1-aminocyclopropane-1-carboxylic acid oxidase, was quantitated in Lycopersicum esculentum by HPLC-electrospray tandem mass spectrometry. Crystal and molecular structure of cyclopropane-1,1-dicarboxylic acid has been reported. Cyclopropane-1,1-dicarboxylic acid was used in the preparation of new heterocyclic derivatives of cyclopropane dicarboxylic acid containing thiadiazole and 1,2,4-triazole moieties. It was also used to prepare spiro-cyclopropyl metallocycles. It can also be used as a building block for the synthesis of a series of cyclopropanecarboxamides, having antifungal activity.
Uses1,1-Cyclopropanedicarboxylic acid is used to prepare spiro-cyclopropyl metallocycles.1
General DescriptionCyclopropane-1,1-dicarboxylic acid is a dicarboxylic acid. Cyclopropane-1,1-dicarboxylic acid, an inhibitor of 1-aminocyclopropane-1-carboxylic acid oxidase, was quantitated in Lycopersicum esculentum by HPLC-electrospray tandem mass spectrometry. Crystal and molecular structure of cyclopropane-1,1-dicarboxylic acid has been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
86 records
Compound notes
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