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2-Heptenoic acid

CAT: 0931-TYD-00681-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0931-TYD-00681-01Size:1 g
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CAS Number
18999-28-5
Bioactivity
Hept-2-enoic acid, is an unsaturated fatty acid that appears as a clear, colorless liquid with a strong, spicy, anise-like odor. This compound is frequently used in the flavor and fragrance industry and serves as an intermediate for synthesizing various organic compounds, including pharmaceuticals and agrochemicals. Its unique chemical properties make it a vital component in numerous industrial applications such as food and beverage production, cosmetics, and personal care products.
Smiles
CCCC/C=C/C(O)=O
Molecular Formula
C7H12O2
Molecular Weight
128.169
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Heptenoic acid

2-heptenoic acid is a heptenoic acid with the double bond at position 2. It is a heptenoic acid and an alpha,beta-unsaturated monocarboxylic acid.

CAS Number18999-28-5
PubChem CID5282709
IUPAC Name(E)-hept-2-enoic acid
Molecular FormulaC7H12O2
Molecular Weight128.17
XLogP2.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity105
SMILES
CCCC/C=C/C(=O)O
InChI
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
InChIKey
YURNCBVQZBJDAJ-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of 2-Heptenoic acid
CAS: 18999-28-5
CID: 5282709
Formula: C7H12O2
MW: 128.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.17
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass128.083729621
Monoisotopic Mass128.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity105
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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