Basic information
- CAS
5281-76-5- Standard SMILES
COC(C)CC=O- InChIKey
VVXNMKJDQVBOLT-UHFFFAOYSA-N- Molecular formula
- C5H10O2
- Average molar mass
- 102.13 g/mol
- Monoisotopic mass
- 102.06807956
Names & identifiers
- Preferred name
- 3-Methoxybutyraldehyde
- IUPAC
- 3-methoxybutanal
- English name
- 3-Methoxy butyraldehyde
- Molecular formula
- C5H10O2
- Molecular weight
- 102.13
Names & synonyms
3-Methoxybutanal5281-76-53-MethoxybutyraldehydeButanal, 3-methoxy-3-Methoxy butyraldehydebeta-MethoxybutyraldehydeButyraldehyde, 3-methoxy-.beta.-Methoxybutyraldehyde0T9P2X7UPGNSC 71979BRN 1740323AI3-25355
Show more names
NSC-71979UNII-0T9P2X7UPG4-01-00-03984 (Beilstein Handbook Reference)RefChem:94639Butanal, 3-methoxy-(9CI)VVXNMKJDQVBOLT-UHFFFAOYSA-NAldol etherAldolather
Database identifiers
- CAS
5281-76-5- PubChem CID
- 98040
- DTXSID
DTXSID301031514- UNII
- 0T9P2X7UPG
- EC Number
- 106-106-4
- Nikkaji
- J24.183K
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 52
Physicochemical properties
- Boiling point
- 131.45 °C · 131.45°C (rough estimate)
- Density
- 0.9571 · 0.9571 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- FDA UNII
- 0 T9P2X7UPG · 0T9P2X7UPG
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+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%)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
陕西缔都医药化工有限公司+86-29-87569266 +86-17392581500 · [email protected]
Related reactions
1 records
Compound notes
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