3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid
Basic information
- CAS
80866-93-9- Standard SMILES
CC1(C)CC(=O)C=C(C(=O)O)O1- InChIKey
ANKQOBXQEHGUJT-UHFFFAOYSA-N- Molecular formula
- C8H10O4
- Average molar mass
- 170.16 g/mol
- Monoisotopic mass
- 170.0579088
Names & identifiers
- Preferred name
- 3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid
- IUPAC
- 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid
- English name
- 3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid
- Molecular formula
- C8H10O4
- Molecular weight
- 170.16
Names & synonyms
3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid2,2-Dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acidRefChem:486081279-596-180866-93-92,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid2H-Pyran-6-carboxylicacid, 3,4-dihydro-2,2-dimethyl-4-oxo-2H-Pyran-6-carboxylic acid, 3,4-dihydro-2,2-dimethyl-4-oxo-4H-Pyran-2-carboxylic acid, 5,6-dihydro-6,6-dimethyl-4-oxo-BRN 0121772EINECS 279-596-16,6-dimethyl-4-oxo-5H-6-hydropyran-2-carboxylic acid
Show more names
2,2-dimethyl-4-oxo-3H-pyran-6-carboxylicaciacidedimethyl-6,6dihydro-5,6pyrone-4carboxylique-23,4-DIHYDRO-2,2-DIMETHYL-4-OXO-2H-PYRAN-6-CARBOXYLIC5,6-dihydro-6,6-dimethyl-4-oxo-4h-pyran-2-carboxylicaci3,4-dihydro-2,2-dimethyl-4-oxo-2h-pyran-6-carboxylicaci5,6-dihydro-6,6-dimethyl-4-oxo-4h-pyran-2-carboxylicacid4-Oxo-6,6-dimethyl-5,6-dihydro-4H-pyran-2-carboxylic acid3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid,98%
5,6-Dihydro-6,6-dimethyl-4-oxo-4H-pyran-2-carboxylic acidAcide dimethyl-6,6 dihydro-5,6 pyrone-4 carboxylique-2 [French]2-18-00-00320 (Beilstein Handbook Reference)SCHEMBL2113918Acide dimethyl-6,6 dihydro-5,6 pyrone-4 carboxylique-2DTXSID20230761STR05224MFCD00006575
Database identifiers
- CAS
80866-93-9- PubChem CID
- 198592
- DTXSID
DTXSID20230761- EC Number
- 279-596-1
- Nikkaji
- J236.501D
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Melting point
- 170 °C · 170 °C (dec.) (lit.)
- Boiling point
- 219.79 °C · 219.79°C (rough estimate)
- Density
- 1.1456 · 1.1456 (rough estimate)
- refractive index
- 1.4425 · 1.4425 (estimate)
- InChI
- InChI=1S/C8H10O4/c1-8(2)4-5(9)3-6(12-8)7(10)11/h3H,4H2,1-2H3,(H,10,11)
- InChIKey
- ANKQOBXQEHGUJT-UHFFFAOYSA-N
- SMILES
- C1(C)(C)OC(C(O)=O)=CC(=O)C1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- UP6990000
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid was used as photoprotective reagent during photolysis of the Salmonella sialidase.
General DescriptionButyl ester of 3,4-dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid is commonly used as mosquito repellent.
Related reactions
3 records
Compound notes
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