Basic information
- CAS
161948-80-7- Standard SMILES
CC(C)(C)OC(=O)COc1ccc(C(=O)O)cc1- InChIKey
YOHVWVYGCZAYHU-UHFFFAOYSA-N- Molecular formula
- C13H16O5
- Average molar mass
- 252.26 g/mol
- Monoisotopic mass
- 252.09977361
Names & identifiers
- Preferred name
- 4-[2-(Tert-butoxy)-2-oxoethoxy]benzoic acid
- IUPAC
- 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoic acid
Names & synonyms
4-[2-(tert-butoxy)-2-oxoethoxy]benzoic acid4-(2-(tert-butoxy)-2-oxoethoxy)benzoic acidRefChem:512099858-982-9161948-80-74-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]benzoic acid4-(2-tert-butoxy-2-oxoethoxy)benzoic acidBenzoic acid, 4-[2-(1,1-dimethylethoxy)-2-oxoethoxy]-SCHEMBL1964630DTXSID40611139YOHVWVYGCZAYHU-UHFFFAOYSA-NLGA94880
Show more names
AKOS0338443164-(2-t-butoxy-2-oxoethoxy)benzoic acidDS-0144284-((Tert-butoxycarbonyl)methoxy)benzoic acid4-[2-(tert-butoxy)-2-oxoethoxy]benzoicacidEN300-268022G39867A1-05417
Database identifiers
- CAS
161948-80-7- PubChem CID
- 21180418
- DTXSID
DTXSID40611139- EC Number
- 858-982-9
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 297
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, 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%)
Related reactions
3 records
Compound notes
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