CAS 101853-49-0 | Octanoic acid, 5-hydroxy-, methyl ester | CAS Number 101853-49-0

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101853-49-0 | Octanoic acid, 5-hydroxy-, methyl ester

CAS No: 101853-49-0 Catalog No: AG0005QB MDL No:

Product Description

Catalog Number:

AG0005QB

Chemical Name:

Octanoic acid, 5-hydroxy-, methyl ester

CAS Number:

101853-49-0

Molecular Formula:

C9H18O3

Molecular Weight:

174.2374

IUPAC Name:

methyl 5-hydroxyoctanoate

InChI:

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

InChI Key:

XMQPWFCBPDENRU-UHFFFAOYSA-N

SMILES:

CCCC(CCCC(=O)OC)O

Properties

Complexity:

123

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

174.126g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

174.24g/mol

Monoisotopic Mass:

174.126g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

46.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.4

Literature

Title	Journal
Identification and quantification of odorous compounds from adhesives used in food packaging materials by headspace solid phase extraction and headspace solid phase microextraction coupled to gas chromatography-olfactometry-mass spectrometry.	Analytica chimica acta 20121001