Suberic acid monomethyl ester - CAS 3946-32-5

Catalog:	BB023991
Product Name:	Suberic acid monomethyl ester
CAS:	3946-32-5
Synonyms:	8-methoxy-8-oxooctanoic acid

Technical Data

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Computed Properties

IUPAC Name:	8-methoxy-8-oxooctanoic acid
Description:	Monomethyl Suberate was used in the synthetic preparation of Prostaglandin E1 (P838600), a primary prostaglandin and a peripheral vasodilator.
Molecular Weight:	188.22
Molecular Formula:	C9H16O4
Canonical SMILES:	COC(=O)CCCCCCC(=O)O
InChI:	InChI=1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
InChI Key:	KOVPXZDUVJGGFU-UHFFFAOYSA-N
Boiling Point:	185-186 ℃ / 18 mmHg (lit.)
Density:	1.047 g/cm³
MDL:	MFCD00004427
LogP:	1.58460

Publication Number	Title	Priority Date
WO-2021147123-A1	Compound having antisporulant activity and pharmaceutical composition thereof	20200120
WO-2021095876-A1	Lipid composition	20191115
WO-2021092151-A1	Selective hdac6 degraders and methods of use thereof	20191106
WO-2021086785-A1	Bifunctional compounds	20191028
WO-2021009506-A1	Fluorescent systems for biological imaging and uses thereof	20190717

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	165
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.10485899
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	188.10485899
Rotatable Bond Count:	8
Topological Polar Surface Area:	63.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8