Methyl 3-Hydroxyoctanoate

CAT: 0127-OR1024241-02Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1024241-02Size:250 mg

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CAS Number

85549-54-8

Synonyms

Methyl 3-hydroxyoctanoate

Purity

98%

Smiles

CCCCCC(CC(=O)OC)O

Chemical Information

Methyl 3-hydroxyoctanoate

CAS Number	85549-54-8
PubChem CID	110974
IUPAC Name	methyl 3-hydroxyoctanoate
Molecular Formula	C9H18O3
Molecular Weight	174.24
XLogP	1.8
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	12
Formal Charge	0
Complexity	123

SMILES

CCCCCC(CC(=O)OC)O

InChI

InChI=1S/C9H18O3/c1-3-4-5-6-8(10)7-9(11)12-2/h8,10H,3-7H2,1-2H3

InChIKey

FHWBTAQRRDZDIY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 85549-54-8

CID: 110974

Formula: C9H18O3

MW: 174.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	174.24
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	174.125594432
Monoisotopic Mass	174.125594432
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	123
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
OR1046465-01	Methyl 8-hydroxyoctanoate
OR1083306-01	Isopropyl 3-hydroxyoctanoate
OR1068143-01	Ethyl 3-hydroxyoctanoate
OR1049261-01	Ethyl 8-hydroxyoctanoate
OR82575-01	Tert-Butyl 8-hydroxyoctanoate
OR1013819-01	Methyl 3-Hydroxybutanoate
OR28835-01	Methyl (R) -3-hydroxybutanoate
OR1090566-01	Methyl 3- (3-bromophenyl) -3-hydroxybutanoate
OR1096657-01	Methyl 3- (4-bromophenyl) -3-hydroxybutanoate
PC1024775-01	Methyl 3- (4-fluorophenyl) -3-hydroxybutanoate

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