3,4-Dimethoxy-α-propylbenzenemethanol

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CAS Number

54419-22-6

MDL Number

MFCD11521089

Smiles

C (CCC) (O) c1cc (OC) c (OC) cc1

Chemical Information

1-(3,4-Dimethoxyphenyl)butan-1-ol

CAS Number	54419-22-6
PubChem CID	300449
IUPAC Name	1-(3,4-dimethoxyphenyl)butan-1-ol
Molecular Formula	C12H18O3
Molecular Weight	210.27
XLogP	1.9
Topological Polar Surface Area	38.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	172

SMILES

CCCC(C1=CC(=C(C=C1)OC)OC)O

InChI

InChI=1S/C12H18O3/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h6-8,10,13H,4-5H2,1-3H3

InChIKey

CKASWWHFEGBUKB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 54419-22-6

CID: 300449

Formula: C12H18O3

MW: 210.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	210.27
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	210.125594432
Monoisotopic Mass	210.125594432
Topological Polar Surface Area	38.7 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	172
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1093588	3,5-Dimethoxy-α-propylbenzenemethanol
PC1009144	3,4-Difluoro-α-propylbenzenemethanol
OR1093449	3,4-Dichloro-α-propylbenzenemethanol
OR1084901-01	4-Iodo-α-propylbenzenemethanol
OR1081895-01	α, α-Dimethyl-4-propylbenzenemethanol
OR1080668-01	α,4-Dimethyl-α-propylbenzenemethanol
PC1009167	3-Fluoro-4-methyl-α-propylbenzenemethanol
PC1010476	4-Chloro-3-fluoro-α-propylbenzenemethanol
OR1081924-01	3-Bromo-4-methyl-α-propylbenzenemethanol
PC1023514-01	3-Bromo-4-fluoro-α-propylbenzenemethanol

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sc-311883	3- (3,4-Dimethoxy-benzoylamino) -3- (3,4-dimethoxy-phenyl) -propionic acid
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D3691-10	3,4-Dimethoxyphenol (3,4-Dimethoxy-phenol)