Basic information
- Standard SMILES
Cc1oc(C(C)(C)C)cc1C(=O)O- InChIKey
NWWAPYOVUAEIJB-UHFFFAOYSA-N- Molecular formula
- C10H14O3
- Average molar mass
- 182.22 g/mol
Overview
5-(Tert-butyl)-2-methyl-3-furoic acid is a furoic acid.
Names & identifiers
- Preferred name
- 5-(tert-Butyl)-2-methyl-3-furoic acid
- IUPAC
- 5-tert-butyl-2-methylfuran-3-carboxylic acid
Names & synonyms
5-(tert-Butyl)-2-methyl-3-furoic acidRefChem:531651670-410-838422-62-75-tert-butyl-2-methylfuran-3-carboxylic acid5-tert-butyl-2-methyl-3-furoic acid5-(tert-butyl)-2-methylfuran-3-carboxylic acidMFCD002210685-tert-butyl-2-methyl-furan-3-carboxylic acid3-furancarboxylic acid, 5-(1,1-dimethylethyl)-2-methyl-Maybridge3_006912SCHEMBL572624
Show more names
orb3029911CHEBI:195154HMS1450K04Fr14612ALBB-035765NBA42262CCG-45338SBB089918
Database identifiers
- CAS
38422-62-7- PubChem CID
- 2742176
- ChEBI
CHEBI:195154- EC Number
- 670-410-8
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (12.5%)
Related reactions
2 records
Linked notes
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