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Diallylacetic Acid

CAT: 0572-TRC-D416010-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D416010-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
99-67-2
Synonyms
2-(2-Propen-1-yl)-4-pentenoic acid; 2-Allyl-4-pentenoic acid; 1,6-Heptadiene-4-carboxylic acid; 2-(2-Propenyl)-4-pentenoic acid; Di-2-propenylacetic acid; Diallylacetic acid; Valproic Acid Related Compound A; Valproic Acid Related Compound A
Hazard Statement
Harmful if swallowed
Smiles
OC(=O)C(CC=C)CC=C
Molecular Formula
C8 H12 O2
Molecular Weight
140.18
InChI
InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3-4,7H,1-2,5-6H2,(H,9,10)
Additionnal Information
IUPAC name: 2-prop-2-enylpent-4-enoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Diallylacetic acid
CAS Number99-67-2
PubChem CID12610509
IUPAC Name2-prop-2-enylpent-4-enoic acid
Molecular FormulaC8H12O2
Molecular Weight140.18
XLogP2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity128
SMILES
C=CCC(CC=C)C(=O)O
InChI
InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3-4,7H,1-2,5-6H2,(H,9,10)
InChIKey
OKJQSUPURXTNME-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diallylacetic acid
CAS: 99-67-2
CID: 12610509
Formula: C8H12O2
MW: 140.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight140.18
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass140.083729621
Monoisotopic Mass140.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity128
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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