1- (2,3,4-Trihydroxyphenyl) hexan-1-one

CAT: 0127-OR30366Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-OR30366Size:1 Each

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CAS Number

43043-26-1

Synonyms

2',3',4'-Trihydroxyhexanophenone, 4-Hexanoylbenzene-1,2,3-triol

MDL Number

MFCD00663055

Purity

=95%

Smiles

CCCCCC(=O)c1ccc(O)c(O)c1O

Chemical Information

1-(2,3,4-Trihydroxyphenyl)hexan-1-one

CAS Number	43043-26-1
PubChem CID	2801698
IUPAC Name	1-(2,3,4-trihydroxyphenyl)hexan-1-one
Molecular Formula	C12H16O4
Molecular Weight	224.25
XLogP	3
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	16
Formal Charge	0
Complexity	229

SMILES

CCCCCC(=O)C1=C(C(=C(C=C1)O)O)O

InChI

InChI=1S/C12H16O4/c1-2-3-4-5-9(13)8-6-7-10(14)12(16)11(8)15/h6-7,14-16H,2-5H2,1H3

InChIKey

GXMUVYYUELEOSI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 43043-26-1

CID: 2801698

Formula: C12H16O4

MW: 224.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	224.25
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	224.10485899
Monoisotopic Mass	224.10485899
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1070727-01	1- (2,4,6-Trihydroxyphenyl) octan-1-one
OR1069629-01	1- (2,4,5-Trihydroxyphenyl) ethanone
OR27813-01	2-phenyl-1- (2,4,6-trihydroxyphenyl) ethan-1-one
OR24781	3-methyl-1- (2,4,5-trihydroxyphenyl) but-2-en-1-one
PC910952-01	1- (4-Fluorophenyl) hexan-1-one
PC106349	1- (4-Fluorophenyl) hexan-3-one
OR014999-01	2- (2,3,4-Trihydroxyphenyl) -4H-chromen-4-one
OR1070350-01	3- (3-Hydroxy-4-methoxyphenyl) -1- (2,4,6-trihydroxyphenyl) propan-1-one
OR3227-01	1- (2-Furyl) hexan-1-one
BUP24066-01	1-Propanone, 1- (4-hydroxyphenyl) -3- (2,4,6-trihydroxyphenyl)

Catalog	Name
sc-356205	1- (2,3,4-Trihydroxyphenyl) hexan-1-one
BFA43236-01	2- (3,4,5-Trihydroxyphenyl) chromen-4-one
FT131181-01	1- (2,4,5-Trihydroxyphenyl) butan-1-one
RG-A262862-01	1- (2,4,6-Trihydroxyphenyl) Ethan-1-One
VAA57115-01	Spiro[2.3]hexan-4-one
GTR19278214-01	1- (2,4,6-trihydroxyphenyl) dodecan-1-one
AR-T02851-01	1- (2,4,5-trihydroxyphenyl) ethanone
M39807-01	1-Propanone,1- (4-hydroxyphenyl) -3- (2,4,6-trihydroxyphenyl) -
TN11098-01	1-Propanone, 1- (4-hydroxyphenyl) -3- (2,4,6-trihydroxyphenyl)
KWC61104-01	2-Azabicyclo[2.1.1]hexan-3-one