4-Oxoheptanedioic acid - CAS 502-50-1

Catalog:	BB026975
Product Name:	4-Oxoheptanedioic acid
CAS:	502-50-1
Synonyms:	4-oxoheptanedioic acid

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Computed Properties

IUPAC Name:	4-oxoheptanedioic acid
Description:	4-Oxoheptanedioic acid (CAS# 502-50-1) is a useful research chemical.
Molecular Weight:	174.15
Molecular Formula:	C7H10O5
Canonical SMILES:	C(CC(=O)O)C(=O)CCC(=O)O
InChI:	InChI=1S/C7H10O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)
InChI Key:	UDDSEESQRGPVIL-UHFFFAOYSA-N
Boiling Point:	420.4 ℃ at 760 mmHg
Density:	1.334 g/cm³
Appearance:	White solid
MDL:	MFCD00002798
LogP:	0.28510

Publication Number	Title	Priority Date
CN-112209891-A	Preparation method and application of plasticizer	20200925
KR-20210110102-A	Soil conditioner composition and uses thereof	20200228
WO-2021172951-A1	Composition for improving soil and use thereof	20200228
WO-2021174205-A1	Prodrugs of neuroactive steroids	20200227
CN-113248953-A	Photoconversion curable composition, cured film, quantum dot light-emitting diode, and image display device	20200212

PMID	Publication Date	Title	Journal
12790573	20030613	Enantioselective synthesis of the C1-C11 fragment of bafilomycin A1 using non-Wittig and desymmetrization strategies	The Journal of organic chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	176
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.05282342
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	174.05282342
Rotatable Bond Count:	6
Topological Polar Surface Area:	91.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.2