4-Isobutoxy-3-methoxybenzaldehyde
Basic information
- CAS
66488-79-7- Standard SMILES
COc1cc(C=O)ccc1OCC(C)C- InChIKey
AIAGRBSXKXJZFB-UHFFFAOYSA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Names & identifiers
- Preferred name
- 4-Isobutoxy-3-methoxybenzaldehyde
- IUPAC
- 3-methoxy-4-(2-methylpropoxy)benzaldehyde
- English name
- 4-Isobutoxy-3-methoxybenzaldehyde
- Molecular formula
- C12H16O3
- Molecular weight
- 208.25
Names & synonyms
4-isobutoxy-3-methoxybenzaldehyde66488-79-7DTXSID50350103RefChem:293598DTXCID303011733-methoxy-4-(2-methylpropoxy)benzaldehydeMFCD014598884-isobutoxy-3-methoxy-benzaldehydeVanillin, 2-methylpropyl etherSCHEMBL7034558SCHEMBL302623683-Methoxy-4-iso-butoxy-benzaldehyd
Show more names
AKOS BC-3061AKOS B000269AKOS BBS-00006528CHEMBRDG-BB 4302404Benzaldehyde, 3-methoxy-4-(2-methylpropoxy)-4-isobutoxy-3-methoxybenzaldehyde(SALTDATA: FREE)
ALBB-001140BBL029371SBB019519STK346823AKOS000121685ST005642VS-092054-(2-methylpropyloxy)-3-methoxybenzaldehyde
Database identifiers
- CAS
66488-79-7- PubChem CID
- 673697
- DTXSID
DTXSID50350103- EC Number
- 672-082-1
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Boiling point
- 147 °C · 147 °C(Press: 7 Torr)
- Density
- 1.046 · 1.046±0.06 g/cm3(Predicted)
- Comptox DTXSID
- 50350103 · DTXSID50350103
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H312-H315-H332-H319-H302
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2912499000 · 2912499000
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (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 CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2912499000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H335-H312-H315-H332-H319-H302
- Precautionary statements
- P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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