Trimethyl orthobutyrate - CAS 43083-12-1

Catalog:	BB025315
Product Name:	Trimethyl orthobutyrate
CAS:	43083-12-1
Synonyms:	1,1,1-trimethoxybutane

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Computed Properties

IUPAC Name:	1,1,1-trimethoxybutane
Description:	Trimethyl orthobutyrate (CAS# 43083-12-1) is used in the synthesis of angiotensin II receptor antagonists affecting blood pressure. Also used in the preparation of inhibitors of cyclin-dependant kinases.
Molecular Weight:	148.20
Molecular Formula:	C7H16O3
Canonical SMILES:	CCCC(OC)(OC)OC
InChI:	InChI=1S/C7H16O3/c1-5-6-7(8-2,9-3)10-4/h5-6H2,1-4H3
InChI Key:	JAFMOTJMRSZOJE-UHFFFAOYSA-N
Boiling Point:	145-147 ℃
Purity:	> 95.0 % (GC)
Density:	0.926 g/cm³
Appearance:	Colorless liquid
Storage:	Flammables area
MDL:	MFCD00008480
LogP:	1.37950

Publication Number	Title	Priority Date
CN-111471016-A	Synthesis method of 2-propylimidazole-4, 5-dicarboxylic acid	20200417
CN-111170946-A	Synthesis method of olmesartan intermediate	20200316
CN-112778209-A	Preparation method of diacid	20191104
DE-102020110928-A1	PROCESS FOR MANUFACTURING CONJUGATED DIEN-BASED POLYMER, PROCESS FOR MANUFACTURING CONJUGATED DIENE-BASED POLYMER COMPOSITION, PROCESS FOR MANUFACTURING TIRE AND VINYLING AGENT	20190423
JP-2020180174-A	Method for Producing Conjugated Diene Polymer, Method for Producing Conjugated Diene Polymer Composition, Method for Producing Tire, and Vinyl Agent	20190423

PMID	Publication Date	Title	Journal
21670567	20110101	Development of miracle medicines from sialic acids	Proceedings of the Japan Academy. Series B, Physical and biological sciences
22084619	20110101	Inhibitors of Glioma Growth that Reveal the Tumour to the Immune System	Clinical Medicine Insights. Oncology
18973316	20081127	Kinetics and mechanisms of the homogeneous, unimolecular gas-phase elimination of trimethyl orthoacetate and trimethyl orthobutyrate	The journal of physical chemistry. A

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	70.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	148.109944368
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	148.109944368
Rotatable Bond Count:	5
Topological Polar Surface Area:	27.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1