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(E)-Oct-4-ene-1,8-dioic Acid

CAT: 0572-TRC-O239103-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O239103-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
48059-97-8
Hazard Statement
Causes skin irritation
Smiles
OC(=O)CC\C=C\CCC(=O)O
Molecular Formula
C8 H12 O4
Molecular Weight
172.179
InChI
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-2H,3-6H2,(H,9,10)(H,11,12)/b2-1+
Additionnal Information
IUPAC name: (E)-oct-4-enedioic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(E)-Oct-4-ene-1,8-dioic acid
CAS Number48059-97-8
PubChem CID12848371
IUPAC Name(E)-oct-4-enedioic acid
Molecular FormulaC8H12O4
Molecular Weight172.18
XLogP0.5
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count12
Formal Charge0
Complexity163
SMILES
C(CC(=O)O)/C=C/CCC(=O)O
InChI
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-2H,3-6H2,(H,9,10)(H,11,12)/b2-1+
InChIKey
LQVYKEXVMZXOAH-OWOJBTEDSA-N
Chemical Structure
2D Structure
2D structure of (E)-Oct-4-ene-1,8-dioic acid
CAS: 48059-97-8
CID: 12848371
Formula: C8H12O4
MW: 172.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.18
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass172.07355886
Monoisotopic Mass172.07355886
Topological Polar Surface Area74.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity163
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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