6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-carboxylic acid
Basic information
- CAS
121625-78-3- Standard SMILES
CC1(C)CC(=O)c2c(C(=O)O)coc2C1- InChIKey
KOXFZRZSHOMWOM-UHFFFAOYSA-N- Molecular formula
- C11H12O4
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.07355886
Names & identifiers
- Preferred name
- 6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-carboxylic acid
- IUPAC
- 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid
- English name
- 6,6-DIMETHYL-4-OXO-4,5,6,7-TETRAHYDRO-1-BENZOFURAN-3-CARBOXYLIC ACID
- Molecular formula
- C11H12O4
- Molecular weight
- 208.21
Names & synonyms
121625-78-36,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-carboxylic acidDTXSID50355355RefChem:306062DTXCID203064156,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acidChemDiv3_0033086,6-dimethyl-4-oxo-5,6,7-trihydrobenzo[1,2-b]furan-3-carboxylic acidKOXFZRZSHOMWOM-UHFFFAOYSA-NOprea1_035710
Show more names
AKOS BBS-00000135IFLAB-BB F1901-00753-Benzofurancarboxylic acid, 4,5,6,7-tetrahydro-6,6-dimethyl-4-oxo-
F1901-0075SCHEMBL2318795HMS1482G08CCG-20337MFCD01244482SBB038080STK802197AKOS000267842
Database identifiers
- CAS
121625-78-3- PubChem CID
- 797109
- DTXSID
DTXSID50355355- EC Number
- 108-992-8
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 67.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- risk_code
- 36
- hazard_code
- Xi
- safety_code
- 26
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
5 records
Compound notes
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