Trimethyl orthobutyrate

C₇H₁₆O₃CAS 43083-12-1148.20 g/mol

Open in Covalent MOL file

Acetal Ether

Properties

Molecular formula: C₇H₁₆O₃
Molar mass: 148.20 g/mol
Exact mass: 148.1099 Da
Density: 0.9261 g/mL (at 25 °C)
Boiling point: 145–147 °C
logP: 1.38Crippen estimate
Polar surface area: 27.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

43083-12-1

SMILES

CCCC(OC)(OC)OC

InChIKey

JAFMOTJMRSZOJE-UHFFFAOYSA-N

InChI

InChI=1S/C7H16O3/c1-5-6-7(8-2,9-3)10-4/h5-6H2,1-4H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names

Butane, 1,1,1-trimethoxy-
Orthobutyric acid, trimethyl ester
1,1,1-Trimethoxybutane
Methyl orthobutyrate
Trimethyl orthobutanoate

Work with Trimethyl orthobutyrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Trimethyl orthovalerate13820-09-270 % similar 1,1,1-Trimethoxypropane24823-81-250 % similar Triethyl orthobutyrate24964-76-950 % similar 1,1,1-Trimethoxy-2-chloroethane74974-54-241 % similar 4,4-Dimethyl heptane1068-19-538 % similar 2,2-Dimethylpentane590-35-238 % similar 1,1-Dimethoxycyclohexane933-40-435 % similar 1,1,1-Triethoxypentane919-29-935 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Diethylene glycol methyl ethyl ether1002-67-1 1,1,3-Trimethoxybutane10138-89-3 Triethyl orthoformate122-51-0 3,3-Diethoxy-1-propanol16777-87-0 Dipropylene glycol monomethyl ether34590-94-8 1,3-Diethoxy-2-propanol4043-59-8 1,1,1-Trimethoxy-2-methylpropane52698-46-1

Elsewhere

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