Prop-2-en-1-yl pent-4-enoate
Basic information
- CAS
99-67-2- Standard SMILES
C=CCCC(=O)OCC=C- InChIKey
KIMFDBOZBIWTFM-UHFFFAOYSA-N- Molecular formula
- C8H12O2
- Average molar mass
- 140.18 g/mol
- Monoisotopic mass
- 140.08372962
Names & identifiers
- Preferred name
- Prop-2-en-1-yl pent-4-enoate
- IUPAC
- prop-2-enyl pent-4-enoate
- English name
- 2-Allyl-4-pentenoic acid
- Molecular formula
- C8H12O2
- Molecular weight
- 140.18
Names & synonyms
prop-2-en-1-yl pent-4-enoateAllyl pent-4-enoateSCHEMBL905930DTXSID40912911Diallyl aetic acidValproic Acid RC ADivalproex sodium-12-allyl-4-pentenoicacia,a-Diallylacetic acid4-PENTENOICACID,2-ALLYL-Di-2-propenylacetic acid2-allylpent-4-enoic acid
Show more names
2-Allyl-4-pentenoic acidprop-2-enyl pent-4-enoate
Database identifiers
- CAS
99-67-2- PubChem CID
- 66838
- DTXSID
DTXSID40912911- Nikkaji
- J1.054.234K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Physicochemical properties
- Melting point
- 48 ℃ · 48℃
- Boiling point
- 75 · 75-84 °C(Press: 2 Torr)
- Density
- 0.961 · 0.961
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 4.49 · 4.49±0.11(Predicted)
- Appearance
- Colorless to light yellow Liquid
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C8H12O2/c1-3-5-6-8(9)10-7-4-2/h3-4H,1-2,5-7H2
- InChIKey
- KIMFDBOZBIWTFM-UHFFFAOYSA-N
- SMILES
- O(CC=C)C(=O)CCC=C
- FDA UNII
- 4283 Q9901Q · 4283Q9901Q
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hs_code
- 2916196000
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Applications
UsesDiallylacetic Acid (Valproic Acid USP Related Compound A), is a metabolite of Valproic Acid (V094750) as anticonvulsant agents. It can also be used for the synthesis of Velbanamine.
General DescriptionPharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.
Suppliers
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Related reactions
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Compound notes
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