2-(3-Methylbutoxy)benzaldehyde
Basic information
- CAS
81995-28-0- Standard SMILES
CC(C)CCOc1ccccc1C=O- InChIKey
YWRAJEBRXBINMA-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Names & identifiers
- Preferred name
- 2-(3-Methylbutoxy)benzaldehyde
- IUPAC
- 2-(3-methylbutoxy)benzaldehyde
- English name
- AKOS B014089
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
2-(3-methylbutoxy)benzaldehyde81995-28-02-(Isopentyloxy)benzaldehydeMFCD034223982-isopentyloxybenzaldehydeBenzaldehyde,2-(3-methylbutoxy)-2-iso-PentoxybenzaldehydeNSC69103SCHEMBL1852272SCHEMBL6539807DTXSID00290520YWRAJEBRXBINMA-UHFFFAOYSA-N
Show more names
IVK/4021983AKOS B014089ART-CHEM-BB B014089CHEMBRDG-BB 30140892-isoamoxybenzaldehydeBenzaldehyde, 2-(3-methylbutoxy)-2-(3-methylbutoxy)benzaldehyde(SALTDATA: FREE)
ALBB-001195NSC-69103SBB020836STK349163AKOS000260163VS-05209CS-0274265ST45087284
Database identifiers
- CAS
81995-28-0- PubChem CID
- 250099
- DTXSID
DTXSID00290520
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Boiling point
- 94 °C · 94 °C(Press: 0.1 Torr)
- Density
- 1.003 · 1.003±0.06 g/cm3(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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