4,4-Dimethylpent-2-ynoic acid
Basic information
- CAS
52418-50-5- Standard SMILES
CC(C)(C)C#CC(=O)O- InChIKey
NAQCQFVKNLZQHE-UHFFFAOYSA-N- Molecular formula
- C7H10O2
- Average molar mass
- 126.15 g/mol
- Monoisotopic mass
- 126.06807956
Names & identifiers
- Preferred name
- 4,4-Dimethylpent-2-ynoic acid
- IUPAC
- 4,4-dimethylpent-2-ynoic acid
- English name
- 4,4-diMethyl-2-pentynoic acid
- Molecular formula
- C7H10O2
- Molecular weight
- 126.15
Names & synonyms
4,4-Dimethylpent-2-ynoic acid52418-50-5DTXSID00511186RefChem:285046DTXCID804619934,4-Dimethyl-2-pentynoic acid2-Pentynoic acid, 4,4-dimethyl-MFCD19227914tert.butylpropiolic acid4,4-Dimethylpent-2-ynoicacidSCHEMBL3104560SCHEMBL3104566
Show more names
NAQCQFVKNLZQHE-UHFFFAOYSA-NCCA41850AKOS006381228AS-93881CS-0371341EN300-179974F74376F759217
Database identifiers
- CAS
52418-50-5- PubChem CID
- 12840217
- DTXSID
DTXSID00511186- EC Number
- 988-170-0
- Nikkaji
- J1.643.365I
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- storage temp.
- 2 · Storage temp. 2-8°C
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362+P364-P403+P233-P405-P501
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
Danger
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (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 CategoriesEye Dam. 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362+P364-P403+P233-P405-P501
Suppliers
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Related reactions
2 records
Compound notes
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