Benzyl tert-Butyl Malonate - CAS 72594-86-6

Catalog:	BB034657
Product Name:	Benzyl tert-Butyl Malonate
CAS:	72594-86-6
Synonyms:	propanedioic acid O3-tert-butyl ester O1-(phenylmethyl) ester; 1-O-benzyl 3-O-tert-butyl propanedioate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-O-benzyl 3-O-tert-butyl propanedioate
Description:	Benzyl tert-Butyl Malonate (CAS# 72594-86-6) is a useful research chemical.
Molecular Weight:	250.29
Molecular Formula:	C14H18O4
Canonical SMILES:	CC(C)(C)OC(=O)CC(=O)OCC1=CC=CC=C1
InChI:	InChI=1S/C14H18O4/c1-14(2,3)18-13(16)9-12(15)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChI Key:	XKXXXODAXXAFNP-UHFFFAOYSA-N
Boiling Point:	312.1 °C at 760 mmHg
Density:	1.096 g/cm³
Appearance:	Liquid
MDL:	MFCD01075175
LogP:	2.46160

Publication Number	Title	Priority Date
WO-2021127586-A1	Protein tyrosine phosphatase degraders and methods of use thereof	20191220
AU-2016209968-A1	Synthetic apelin fatty acid conjugates with improved half-life	20150123
AU-2016209968-B2	Synthetic apelin fatty acid conjugates with improved half-life	20150123
CA-2972871-A1	Synthetic apelin fatty acid conjugates with improved half-life	20150123
CN-107406490-A	Synthesis APELIN fatty acid conjugates with improved half-life period	20150123

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

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:	285
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	250.12050905
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	250.12050905
Rotatable Bond Count:	7
Topological Polar Surface Area:	52.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6