Basic information
- CAS
138536-73-9- Standard SMILES
COC(=O)c1ccc(C2OCC(C)(C)CO2)cc1- InChIKey
DSOROOVTTRZHBB-UHFFFAOYSA-N- Molecular formula
- C14H18O4
- Average molar mass
- 250.29 g/mol
- Monoisotopic mass
- 250.12050905
Names & identifiers
- Preferred name
- Methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate
- IUPAC
- methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate
- English name
- CBI-BB ZERO/006293
- Molecular formula
- C14H18O4
- Molecular weight
- 250.29
Names & synonyms
methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate138536-73-9RefChem:355403MFCD02934401Benzoic acid, 4-(5,5-dimethyl-1,3-dioxan-2-yl)-, methyl esterTimTec1_005875MLS000728720CHEMBL1304741DSOROOVTTRZHBB-UHFFFAOYSA-NDTXSID301244779HMS1550L01HMS2689H13
Show more names
CBI-BB ZERO/0062934-(5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid methyl ester
ALBB-025557SBB012456STK735132AKOS001754486NCGC00173426-01LS-08621SMR000306999ST059062
Database identifiers
- CAS
138536-73-9- PubChem CID
- 705276
- DTXSID
DTXSID301244779- ChEMBL
CHEMBL1304741
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
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
- risk_code
- 22
- hazard_code
- Xn
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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