5-Isobutyl-2-methyl-furan-3-carboxylic acid
Basic information
- CAS
462068-52-6- Standard SMILES
Cc1oc(CC(C)C)cc1C(=O)O- InChIKey
OVBDZKIFGWMIEV-UHFFFAOYSA-N- Molecular formula
- C10H14O3
- Average molar mass
- 182.22 g/mol
- Monoisotopic mass
- 182.0942943
Names & identifiers
- Preferred name
- 5-Isobutyl-2-methyl-furan-3-carboxylic acid
- IUPAC
- 2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
- English name
- 5-Isobutyl-2-methyl-furan-3-carboxylic acid
- Molecular formula
- C10H14O3
- Molecular weight
- 182.22
Names & synonyms
5-Isobutyl-2-methyl-furan-3-carboxylic acid462068-52-65-Isobutyl-2-methylfuran-3-carboxylic acid2-methyl-5-(2-methylpropyl)furan-3-carboxylic acidSCHEMBL25275728DTXSID201228821HMS1684B12SBB010686AKOS0003007085-Isobutyl-2-methylfuran-3-carboxylicacid5_isobutyl_2_methyl_furan_3_carboxylic_acidCS-0367208
Show more names
TIMTEC-BB SBB0106863-Furancarboxylic acid, 2-methyl-5-(2-methylpropyl)-
ST502712022-Methyl-5-(2-methylpropyl)-3-furancarboxylic acid5-isobutyl-2-methyl-furan-3-carboxylic acid, AldrichCPR
Database identifiers
- CAS
462068-52-6- PubChem CID
- 844972
- DTXSID
DTXSID201228821
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- form
- solid
- InChI
- 1S/C10H14O3/c1-6(2)4-8-5-9(10(11)12)7(3)13-8/h5-6H,4H2,1-3H3,(H,11,12)
- InChIKey
- OVBDZKIFGWMIEV-UHFFFAOYSA-N
- SMILES
- CC(C)Cc1cc(C(O)=O)c(C)o1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Hazard Codes
- Xi
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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