Basic information
- Standard SMILES
CC1(C)C(C(=O)O)C1(C)C- InChIKey
SFHVXKNMCGSLAR-UHFFFAOYSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Names & identifiers
- Preferred name
- 2,2,3,3-Tetramethylcyclopropanecarboxylic acid
- IUPAC
- 2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
- English name
- 2,2,3,3-TETRAMETHYLCYCLOPROPANECARBOXYLIC ACID
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
2,2,3,3-Tetramethylcyclopropanecarboxylic acid15641-58-4CHEBI:39355DTXSID30166082RefChem:80829DTXCID2088573tetramethylcyclopropane-1-carboxylic acid2,2,3,3-tetramethylcyclopropane-1-carboxylic acidCyclopropanecarboxylic acid, 2,2,3,3-tetramethyl-MFCD000115382,2,3,3-Tetramethylcyclopropane-1-carboxylic Acid; 2,2,3,3-Tetramethylcyclopropylcarboxylic Acid2,2,3,3-Tetramethylcyclopropanecarboxylicacid
Show more names
Chrysanthemic acidChrysanthemum Acid2,2,3,3 - Tetramethyl Cyclopropane - Carboxylic Acid (Tmpa)Fenpropathric acid3-Carboxy-1,1,2,2-tetramethylcyclopropane2,2,3,3-Tetramethylcyclopropylcarboxylic acid2，2，3，3-tetramethylcyclopropan carboxylic acid
SCHEMBL221717SBB053469AKOS005073492AC-4440MS-5005MSK168667-100MBP-12722SY003993
Database identifiers
- CAS
15641-58-4- PubChem CID
- 152115
- DTXSID
DTXSID30166082- ChEBI
CHEBI:39355- EC Number
- 627-306-2
- Nikkaji
- J23.498B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Melting point
- 120 · 120-121 °C(lit.)
- Boiling point
- 204.8 · 204.8±8.0 °C(Predicted)
- Density
- 0.999 · 0.999±0.06 g/cm3(Predicted)
- RTECS
- 2083500 · GZ2083500
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 5.2 · 5.20±0.44(Predicted)
- color
- White to Off-White
- Water Solubility
- Slightly soluble in water. Soluble in methanol, ethanol and acetonitrile.
- InChI
- InChI=1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)
- InChIKey
- SFHVXKNMCGSLAR-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)C(C)(C)C1(C)C
- CAS DataBase Reference
- 15641 · 15641-58-4(CAS DataBase Reference)
- FDA UNII
- 774 IH300I2 · 774IH300I2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29162090 · 29162090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29162090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2,2,3,3-Tetramethylcyclopropanecarboxylic Acid is the cyclic analogue of the antiepileptic drug, Valproic Acid (V094750). 2,2,3,3-Tetramethylcyclopropanecarboxylic Acid is the starting material used in the synthesis of CNS-active compounds.
Uses2,2,3,3-Tetramethylcyclopropanecarboxylic acid was used as a starting material for the synthesis of central nervous system-active compounds.
General Description2,2,3,3-Tetramethylcyclopropanecarboxylic acid is an inactive cyclopropyl analog of valproic acid (major antiepileptic drug). Inhibition of histone deacetylases and tumor cells cytotoxicities of 2,2,3,3-tetramethylcyclopropanecarboxylic acid was studied.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A monocarboxylic acid consisting of cyclopropanecarboxylic acid having four methyl substituents.
Related reactions
232 records
Linked notes
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