3-Isopropylglutaric acid
Basic information
- CAS
4165-99-5- Standard SMILES
CC(C)C(CC(=O)O)CC(=O)O- InChIKey
UCKCQQMLUHXLCR-UHFFFAOYSA-N- Molecular formula
- C8H14O4
- Average molar mass
- 174.19 g/mol
- Monoisotopic mass
- 174.08920893
Names & identifiers
- Preferred name
- 3-Isopropylglutaric acid
- IUPAC
- 3-propan-2-ylpentanedioic acid
- English name
- 3-isopropylglutaric acid
- Molecular formula
- C8H14O4
- Molecular weight
- 174.19
Names & synonyms
3-Isopropylglutaric acid4165-99-5beta-Isopropylglutaric acidPentanedioic acid, 3-(1-methylethyl)-EINECS 224-018-5DTXSID50194468RefChem:502870DTXCID60116959224-018-53-(propan-2-yl)pentanedioic acid3-isopropylpentanedioic acid3-propan-2-ylpentanedioic acid
Show more names
3-(1-Methylethyl)pentanedioic acid
SCHEMBL5960145pentanedioic acid, 3-isopropyl-SCHEMBL254016213-(propan-2-yl)pentanedioicacidUCKCQQMLUHXLCR-UHFFFAOYSA-NEAA16599AKOS006272061CS-0235251
Database identifiers
- CAS
4165-99-5- PubChem CID
- 77824
- DTXSID
DTXSID50194468- EC Number
- 224-018-5
- Nikkaji
- J224.970G
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- pka
- 1 · pK1:4.3;pK2:5.51 (25°C)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H302-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
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Compound notes
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