Pentanoic-5,5,5-d3 acid, 2-(propyl-3,3,3-d3)-
Basic information
- CAS
87745-18-4- Standard SMILES
[2H]C([2H])([2H])CCC(CCC([2H])([2H])[2H])C(=O)O- InChIKey
NIJJYAXOARWZEE-WFGJKAKNSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 150.25 g/mol
- Monoisotopic mass
- 150.15269023
Names & identifiers
- Preferred name
- Pentanoic-5,5,5-d3 acid, 2-(propyl-3,3,3-d3)-
- IUPAC
- 5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoic acid
- English name
- 2-(Propyl-3,3,3-d3)pentanoic-5,5,5-d3 acid
- Molecular formula
- C8H10D6O2
- Molecular weight
- 150.25
Names & synonyms
87745-18-4Pentanoic-5,5,5-d3 acid, 2-(propyl-3,3,3-d3)-DTXSID00236605RefChem:171445DTXCID90159096Valproic Acid-d62-(Propyl-3,3,3-d3)pentanoic-5,5,5-d3 Acid5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoic acidMFCD01074058Pentanoic-5,5,5-d3 acid, 2-(propyl-3,3,3-d3)- (9CI); 5,5,5,5',5',5'-Hexadeuterovalproic acid; 2-(Propyl-3,3,3-d3)pentanoic-5,5,5-d3 acid; 2-(Propyl-3,3,3-D3)pentanoic-5,5,5-D3) acid; Valproic acid-d6; Valproic-5,5,5,5',5',5'-D6 acidorb2299590SCHEMBL30044436
Show more names
DPA-d644089-d6Ergenyl-d6Depakine-d6Mylproin-d6NSC 93819-d6D6-Valproic Acid2-pentanoic-d3 Acid[2H6]-Valproic Acid
TMIJ-0431AKOS030254404HY-10585S1MSK001227D6-100MValproic acid-D6, 1mg/ml in MethanolMSK001227D6-1000MMS-22851SY410002
Database identifiers
- CAS
87745-18-4- PubChem CID
- 159148
- DTXSID
DTXSID00236605- EC Number
- 804-489-9
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 93.4
Physicochemical properties
- Boiling point
- 2200 C · 2200C
- Flash point
- 9 ℃ · 9℃
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless to Pale Yellow
- Major Application
- clinical testing
- InChI
- InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/i1D3,2D3
- InChIKey
- NIJJYAXOARWZEE-WFGJKAKNSA-N
- SMILES
- C(C(=O)O)(CCC([2H])([2H])[2H])CCC([2H])([2H])[2H]
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02,GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 225 · H225-H301+H311+H331-H370
- Precautionary statements
- 210 · P210-P260-P280-P301+P310-P311
- target organs
- Eyes
- Hazard Codes
- F,T
- Risk Statements
- 11 · 11-23/24/25-39/23/24/25
- Safety Statements
- 7 · 7-16-36/37-45
- RIDADR
- 1230 · UN1230 - class 3 - PG 2 - Methanol, solution
- WGK Germany
- 1 · 1
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
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)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 1
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- risk_code
- 11-23/24/25-39/23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS08
- hazard_code
- F,T
- safety_code
- 7-16-36/37-45
- Storage Class
- 3 - Flammable liquids
- target organs
- Eyes
- Hazard statements
- H225-H301+H311+H331-H370
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
- Precautionary statements
- P210-P260-P280-P301+P310-P311
Chemistry & industry
Applications
UsesAntiepileptic; increases levels of -aminobutyric acid(GABA) in the brain. Anticonvulsant that also has efficacy as a mood stabilizer in bipolar disorder.
General DescriptionAn internal standard and Certified Spiking Solution suitable for quantitation of valproic acid levels in urine or other matrices by LC/MS or GC/MS for testing applications in clinical toxicology, forensic analysis, medication monitoring, urine drug testing, or therapeutic drug monitoring. Valproic acid, sold under trade names such as Depakote, Valparin, or Stavzor, is an antiepileptic drug and mood stabilizer. The drug is prescribed for treatment of epilepsy, bipolar disorder, migraine headaches, and depression.
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Compound notes
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