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3-Butylidene-7-hydroxyphthalide

CAT: 0572-TRC-B789295-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B789295-50MGSize:50 mg
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CAS Number
93236-67-0
Synonyms
(3Z)-3-Butylidene-7-hydroxy-1(3H)-isobenzofuranone; Senkyunolide B
Hazard Statement
Harmful if swallowed.
Smiles
CCC\C=C\1/OC(=O)c2c(O)cccc12
Molecular Formula
C12H12O3
Molecular Weight
204.23
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(Z)-3-butylidene-7-hydroxyphthalide

(Z)-3-butylidene-7-hydroxyphthalide is a 2-benzofuran consisting of phthalide having a butylidene group at the 3-position. It is functionally related to a 2-benzofuran-1(3H)-one.

CAS Number93236-67-0
PubChem CID5281559
IUPAC Name(3Z)-3-butylidene-7-hydroxy-2-benzofuran-1-one
Molecular FormulaC12H12O3
Molecular Weight204.22
XLogP3.4
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity283
SMILES
CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1
InChI
InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7-
InChIKey
XLFDJKJEYMKLJX-YFHOEESVSA-N
Chemical Structure
2D Structure
2D structure of (Z)-3-butylidene-7-hydroxyphthalide
CAS: 93236-67-0
CID: 5281559
Formula: C12H12O3
MW: 204.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.22
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass204.078644241
Monoisotopic Mass204.078644241
Topological Polar Surface Area46.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity283
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR192606483-Butylidene-7-hydroxyphthalide
263535-013-Butylidene phthalide
VHA14272-013-Butyl-5-hydroxyphthalide
OR94212-015-Hydroxyphthalide
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GTR19242732-013-butylidene-4,5-dihydroxyphthalide
RG-B201200-013-Butylidene Phthalide (Cis Trans Mixture)
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GTR19272414-01(3Z) -3-butylidene-6,7-dihydroxy-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one
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