Basic information
- CAS
562-43-6- Standard SMILES
CCC(C)(O)C(O)C(=O)O- InChIKey
PDGXJDXVGMHUIR-UHFFFAOYSA-N- Molecular formula
- C6H12O4
- Average molar mass
- 148.16 g/mol
- Monoisotopic mass
- 148.07355886
Names & identifiers
- Preferred name
- 4,5-Dideoxy-3-C-methylpentonic acid
- IUPAC
- 2,3-dihydroxy-3-methylpentanoic acid
- English name
- valeric acid, 2,3-dihydroxy-3-methyl-
- Molecular formula
- C6H12O4
- Molecular weight
- 148.16
Names & synonyms
2,3-Dihydroxy-3-methylpentanoic acid562-43-64,5-dideoxy-3-c-methylpentonic acidpentonic acid, 4,5-dideoxy-3-C-methyl-PA5FGR93HJ2,3-dihydroxy-3-methyl-pentanoic acidDTXSID00971589RefChem:442410DTXCID301399097852-567-62,3-dihydroxy-3-methylpentanoate2,3-dihydroxy-3-methylvalerate
Show more names
Dexpanthenol Impurity 25α,β-dihydroxy-β-methylvalerate
valeric acid, 2,3-dihydroxy-3-methyl-2,3-dihydroxy-3-methylvaleric acidFA 6:0;O22,3-Dihydroxy-3-Methyl-Valeric acidalpha,beta-dihydroxy-beta-methylvaleric acidSCHEMBL42928CHEBI:8822,3-Dihydroxy-3-methylpentanoicacid
Database identifiers
- CAS
562-43-6- PubChem CID
- 8
- DTXSID
DTXSID00971589- ChEBI
CHEBI:882- UNII
- PA5FGR93HJ
- EC Number
- 852-567-6
- Nikkaji
- J2.364.785K
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 134
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H302-H335-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H302-H335-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers3 total
北京科迈启医药科技有限公司15910349257 15910349257 · [email protected]
武汉布林科技有限公司3456065315 13260619011 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Additional notes
DefinitionChEBI: 2,3-Dihydroxy-3-methylpentanoate is a hydroxy fatty acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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