4-Hydroxy-4-methylpent-2-ynoic acid
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Basic information
- CAS
50624-25-4- Standard SMILES
CC(C)(O)C#CC(=O)O- InChIKey
SSMODACYDJLXEK-UHFFFAOYSA-N- Molecular formula
- C6H8O3
- Average molar mass
- 128.13 g/mol
- Monoisotopic mass
- 128.04734412
Names & identifiers
- Preferred name
- 4-Hydroxy-4-methylpent-2-ynoic acid
- IUPAC
- 4-hydroxy-4-methylpent-2-ynoic acid
- English name
- 4-HYDROXY-4-METHYL-PENT-2-YNOIC ACID
- Molecular formula
- C6H8O3
- Molecular weight
- 128.13
Names & synonyms
4-hydroxy-4-methylpent-2-ynoic acid50624-25-4DTXSID60390373RefChem:293289DTXCID103412344-Hydroxy-4-methyl-pent-2-ynoic acidMFCD058636904-hydroxy-4-methyl-2-pentynoic acidSCHEMBL81631214-methyl-4-hydroxypent-2-ynoic acidBS-36617CS-0244851
Show more names
ASINEX-REAG BAS 130901072-Pentynoic acid, 4-hydroxy-4-methyl-4-hydroxy-4-methylpent-2-ynoic acid(SALTDATA: 0.1H2O 0.06NaCl)
4-Hydroxy-4-methylpent-2-ynoic acid, AldrichCPRZ1198166162ACA624254-hydroxy-4-methylpent-2-ynoicacid4-hydroxy-4-methyl-2-pentinoic acidAKOS005263947DA-42273SY046318
Database identifiers
- CAS
50624-25-4- PubChem CID
- 3164166
- DTXSID
DTXSID60390373- EC Number
- 809-468-8
- Nikkaji
- J3.354.818D
Properties
Computed structural propertiesFilling in
- XLogP
- 0.1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Boiling point
- 275.8 · 275.8±23.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- pka
- 2.26 · 2.26±0.10(Predicted)
- form
- solid
- InChI
- 1S/C6H8O3/c1-6(2,9)4-3-5(7)8/h9H,1-2H3,(H,7,8)
- InChIKey
- SSMODACYDJLXEK-UHFFFAOYSA-N
- SMILES
- O=C(O)C#CC(C)(C)O
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
3 records
Compound notes
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