Basic information
- CAS
13439-98-0- Standard SMILES
CC(C)COC(CC(C)C)OCC(C)C- InChIKey
XQJQKXSIFKNEPF-UHFFFAOYSA-N- Molecular formula
- C13H28O2
- Average molar mass
- 216.36 g/mol
- Monoisotopic mass
- 216.20893013
Names & identifiers
- Preferred name
- 1,1-Di-isobutoxy-3-methylbutane
- IUPAC
- 3-methyl-1,1-bis(2-methylpropoxy)butane
- English name
- 3-methyl-1,1-bis(2-methylpropoxy)butane
- Molecular formula
- C13H28O2
- Molecular weight
- 216.36022
Names & synonyms
1,1-Di-isobutoxy-3-methylbutane13439-98-03-Methyl-1,1-bis(2-methylpropoxy)butaneEINECS 236-577-2H8F660V8EXDTXSID30158684ISOVALERALDEHYDE, DIISOBUTYL ACETALBUTANE, 3-METHYL-1,1-BIS(2-METHYLPROPOXY)RefChem:409737DTXCID6081175236-577-2ISOVALERALDEHYDE DIISOBUTYL ACETAL
Show more names
3-Methylbutanal diisobutyl acetal
UNII-H8F660V8EXSCHEMBL13387287XQJQKXSIFKNEPF-UHFFFAOYSA-NNS00021611Q27279763
Database identifiers
- CAS
13439-98-0- PubChem CID
- 83453
- DTXSID
DTXSID30158684- UNII
- H8F660V8EX
- EC Number
- 236-577-2
- Nikkaji
- J317.887K
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- FLAVIS Number
- 6.124 · 06.124 | 1,1-Di-isobutoxy-3-methylbutane
- LogP
- 4.121 · 4.121 (est)
- FDA UNII
- 8 F660V8EX · H8F660V8EX
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
Chemical sources Association Inc—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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