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Benzyl 6-Hydroxyhexanoate

CAT: 0572-TRC-B279250-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B279250-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
125878-06-0
Synonyms
Benzyl 6-Hydroxycaproate; 6-Hydroxy-hexanoic Acid Phenylmethyl Ester; 2,5-Dioxo-1-pyrrolidinyl 4-Azidobutanoate; (2,5-Dioxopyrrolidin-1-yl) 4-Azidobutanoate; 2,5-Dioxopyrrolidin-1-yl 4-azidobutanoate
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
O=C(OCC=1C=CC=CC1)CCCCCO
Molecular Formula
C13 H18 O3
Molecular Weight
222.28022
InChI
InChI=1S/C13H18O3/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2
Additionnal Information
IUPAC name: benzyl 6-hydroxyhexanoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Benzyl 6-hydroxyhexanoate
CAS Number125878-06-0
PubChem CID15224618
IUPAC Namebenzyl 6-hydroxyhexanoate
Molecular FormulaC13H18O3
Molecular Weight222.28
XLogP1.9
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count16
Formal Charge0
Complexity186
SMILES
C1=CC=C(C=C1)COC(=O)CCCCCO
InChI
InChI=1S/C13H18O3/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2
InChIKey
OODHJPDDRCGXMP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzyl 6-hydroxyhexanoate
CAS: 125878-06-0
CID: 15224618
Formula: C13H18O3
MW: 222.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.28
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass222.125594432
Monoisotopic Mass222.125594432
Topological Polar Surface Area46.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity186
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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