Basic information
- CAS
58697-03-3- Standard SMILES
CC1(C)COC(CCC=O)OC1- InChIKey
WLUYPGQZOFXAFA-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Names & identifiers
- Preferred name
- 5,5-Dimethyl-1,3-dioxane-2-propionaldehyde
- IUPAC
- 3-(5,5-dimethyl-1,3-dioxan-2-yl)propanal
- English name
- 5,5-dimethyl-1,3-dioxane-2-propionaldehyde
- Molecular formula
- C9H16O3
- Molecular weight
- 172.22
Names & synonyms
3-(5,5-dimethyl-1,3-dioxan-2-yl)propanal5,5-Dimethyl-1,3-dioxane-2-propionaldehyde5,5-dimethyl-1,3-dioxane-2-propanalEINECS 261-395-5WZX3Q35QJ2DTXSID202073923-(5,5-Dimethyl-1,3-dioxan-2-yl)-1-propanalRefChem:101034DTXCID2012988358697-03-31,3-Dioxane-2-propanal, 5,5-dimethyl-UNII-WZX3Q35QJ2
Show more names
4-(5,5-diMethyl-1,3-dioxan-2-yl)butanal
SCHEMBL5071835AKOS015900860AT47131DB-014540NS00033999
Database identifiers
- CAS
58697-03-3- PubChem CID
- 93882
- DTXSID
DTXSID20207392- UNII
- WZX3Q35QJ2
- EC Number
- 261-395-5
- Nikkaji
- J297.006F
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Boiling point
- 239 ℃ · 239℃
- Density
- 0.965 · 0.965
- Flash point
- 89 ℃ · 89℃
- FDA UNII
- 3 Q35QJ2 · WZX3Q35QJ2
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
上海安娅医药科技有限公司19106202509 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Related reactions
12 records
Compound notes
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