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Monobenzyl Adipate

CAT: 0572-TRC-M524905-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M524905-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
40542-90-3
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
OC(=O)CCCCC(=O)OCc1ccccc1
Molecular Formula
C13 H16 O4
Molecular Weight
236.26
InChI
InChI=1S/C13H16O4/c14-12(15)8-4-5-9-13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
Additionnal Information
IUPAC name: 6-oxo-6-phenylmethoxyhexanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Adipic acid monobenzyl ester
CAS Number40542-90-3
PubChem CID11075409
IUPAC Name6-oxo-6-phenylmethoxyhexanoic acid
Molecular FormulaC13H16O4
Molecular Weight236.26
XLogP1.8
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count17
Formal Charge0
Complexity244
SMILES
C1=CC=C(C=C1)COC(=O)CCCCC(=O)O
InChI
InChI=1S/C13H16O4/c14-12(15)8-4-5-9-13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
InChIKey
CQSWISNVQPOAEM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Adipic acid monobenzyl ester
CAS: 40542-90-3
CID: 11075409
Formula: C13H16O4
MW: 236.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight236.26
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass236.10485899
Monoisotopic Mass236.10485899
Topological Polar Surface Area63.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity244
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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