CAS 6914-76-7 1-Methylcyclopropanecarboxylic acid (HCID 81326)

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Basic information

CAS: 6914-76-7
Standard SMILES: CC1(C(=O)O)CC1
InChIKey: DIZKLZKLNKQFGB-UHFFFAOYSA-N
Molecular formula: C5H8O2
Average molar mass: 100.12 g/mol
Monoisotopic mass: 100.05242949

Names & identifiers

Preferred name: 1-Methylcyclopropanecarboxylic acid
IUPAC: 1-methylcyclopropane-1-carboxylic acid
English name: 1-METHYLCYCLOPROPANE-1-CARBOXYLIC ACID
Molecular formula: C5H8O2
Molecular weight: 100.12

Names & synonyms

1-Methylcyclopropane-1-carboxylic acid6914-76-71-Methylcyclopropanecarboxylic acidCyclopropanecarboxylic acid, 1-methyl-EINECS 230-020-7DIZKLZKLNKQFGB-UHFFFAOYSA-DTXSID50219201RefChem:76381DTXCID30141692230-020-7DIZKLZKLNKQFGB-UHFFFAOYSA-NInChI=1/C5H8O2/c1-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)

Show more names

opropanecarboxyLCarboxy-1-methylcyclopropane1-Methylcyclopropancarbonsure1-Carboxy-1-methylcyclopropane1-methyl cyclopropyl carboxylic acid1-METHYLCYCLOPROPAN-1-CARBOXYLIC ACID

1-Methyl-cyclopropanecarboxylic acidMFCD000012901-methylcyclopropanoic acidCHEMBL45168371-METHYLCYCLOPROPANE-1-CARBOXYLICACIDSCHEMBL113962GTPL6500SCHEMBL3142908

Database identifiers

CAS: 6914-76-7
PubChem CID: 81326
DTXSID: DTXSID50219201
ChEMBL: CHEMBL4516837
EC Number: 230-020-7
Nikkaji: J208.733B

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 103

Physicochemical properties

Melting point: 30 · 30-32 °C (lit.)
Boiling point: 183 · 183-185 °C (lit.)
Density: 1.283 · 1.283
refractive index: 1.483 · 1.483
Flash point: 184 °F · 184 °F
storage temp.: Sealed in dry,Room Temperature
Water Solubility: Slightly soluble in water
form: powder to lump to clear liquid
pka: 4.87 · 4.87±0.20(Predicted)
color: White or Colorless to Almost white or Almost colorless
BRN: 2039384 · 2039384
InChI: InChI=1S/C5H8O2/c1-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)
InChIKey: DIZKLZKLNKQFGB-UHFFFAOYSA-N
SMILES: C1(C)(C(O)=O)CC1
LogP: 0.62 · 0.620 (est)
CAS DataBase Reference: 6914 · 6914-76-7(CAS DataBase Reference)

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29162090
risk_code: 34-50/53-36-25
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,N,T
hazard_note: Corrosive
safety_code: 26-27-36/37/39-45-61-60
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications · 1 item

Uses1-Methylcyclopropanecarboxylic acid was used in the structure-activity studies of small carboxylic acids (SCAs). It was also used in the identification of selective orthosteric ligands for both free fatty acid receptor 2 (FFA2) and free fatty acid receptor 3 (FFA3).