precursor

Showing entry for 3-n-Butyl phthalide

Identification

PhytoHub ID
PHUB001897
Name
3-n-Butyl phthalide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
6066-49-5
Average Mass
190.242
Monoisotopic Mass
190.099379691
Chemical Formula
C12H14O2
IUPAC Name
3-butyl-1,3-dihydro-2-benzofuran-1-one
InChI Key
HJXMNVQARNZTEE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3
SMILES
CCCCC1OC(=O)C2=C1C=CC=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.54e-02 g/l
LogS (ALOGPS)
-3.46
LogP (ALOGPS)
3.00
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
26.3
Refractivity
54.782700000000006
Polarizability
21.290816001423217
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.930943319783303
pKa (strongest acidic)
9.37893362240197
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
CeleriacVegetables, Root vegetablesShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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