3-N-Butyl-4,5-dihydrophthalide

PubChem CID: 173843

Connections displayed (default: 10).

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Compound Synonyms	62006-39-7, 3-N-Butyl-4,5-dihydrophthalide, 3-butyl-4,5-dihydro-3H-2-benzofuran-1-one, 166733-97-7, 3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one, Senkyunolide A?, 3-butyl-4,5-dihydrophthalid, SCHEMBL4086957, CHEMBL2288883, DTXSID40977545, ZPIKVDODKLJKIN-UHFFFAOYSA-N, MCA00639, AKOS037515468, FS-10382, 3-Butyl-4,5-dihydro-2-benzofuran-1(3H)-one, B2703-407024
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	14.0
Description	3-n-butyl-4,5-dihydrophthalide, also known as nbpa or sedanenolide, is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. 3-n-butyl-4,5-dihydrophthalide is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-n-butyl-4,5-dihydrophthalide is a herbal tasting compound found in dill, lovage, parsley, and wild celery, which makes 3-n-butyl-4,5-dihydrophthalide a potential biomarker for the consumption of these food products.
Isotope Atom Count	0.0
Molecular Complexity	299.0
Database Name	cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
Prediction Hob	1.0
Xlogp	2.7
Molecular Formula	C12H16O2
Prediction Swissadme	1.0
Inchi Key	ZPIKVDODKLJKIN-UHFFFAOYSA-N
Fcsp3	0.5833333333333334
Logs	-3.806
Rotatable Bond Count	3.0
Logd	3.96
Synonyms	3-butyl-4,5-dihydro-3H-2-benzofuran-1-one, Sedanenolide, Senkyunolide
Compound Name	3-N-Butyl-4,5-dihydrophthalide
Prediction Hob Swissadme	1.0
Exact Mass	192.115
Formal Charge	0.0
Monoisotopic Mass	192.115
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	192.25
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Esol	-2.5286995999999995
Inchi	InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3
Smiles	CCCCC1C2=C(C=CCC2)C(=O)O1
Nring	2.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Abutilon Graveolens (Plant) Rel Props:Reference:
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4. Outgoing r'ship FOUND_IN to/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
5. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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82. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
83. Outgoing r'ship FOUND_IN to/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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89. Outgoing r'ship FOUND_IN to/from Luffa Graveolens (Plant) Rel Props:Reference:
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99. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
100. Outgoing r'ship FOUND_IN to/from Peucedanum Graveolens (Plant) Rel Props:Reference:
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123. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:

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3-N-Butyl-4,5-dihydrophthalide

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Phytochemical Properties

Associated Connections 123

Plant Connections 123