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5-(Phenylmethoxy)pentanoic Acid

CAT: 0572-TRC-P335505-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-P335505-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
64740-39-2
Hazard Statement
No Data Available
Smiles
OC(=O)CCCCOCc1ccccc1
Molecular Formula
C12 H16 O3
Molecular Weight
208.254
InChI
InChI=1S/C12H16O3/c13-12(14)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)
Additionnal Information
IUPAC name: 5-phenylmethoxypentanoic acid
Shipping Conditions
Room Temperature

Chemical Information

5-(Benzyloxy)pentanoic acid
CAS Number64740-39-2
PubChem CID10420575
IUPAC Name5-phenylmethoxypentanoic acid
Molecular FormulaC12H16O3
Molecular Weight208.25
XLogP1.8
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count15
Formal Charge0
Complexity174
SMILES
C1=CC=C(C=C1)COCCCCC(=O)O
InChI
InChI=1S/C12H16O3/c13-12(14)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)
InChIKey
MXXWSDBAURXMNQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(Benzyloxy)pentanoic acid
CAS: 64740-39-2
CID: 10420575
Formula: C12H16O3
MW: 208.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.25
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass208.109944368
Monoisotopic Mass208.109944368
Topological Polar Surface Area46.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity174
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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