Trimethyl orthovalerate

C₈H₁₈O₃CAS 13820-09-2162.23 g/mol

Open in Covalent MOL file

Acetal Ether

Properties

Molecular formula: C₈H₁₈O₃
Molar mass: 162.23 g/mol
Exact mass: 162.1256 Da
Density: 0.9413 g/mL (at 27 °C)
Boiling point: 167–170 °C
logP: 1.77Crippen estimate
Polar surface area: 27.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 6

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation98.2% of notifiers
H319 Causes serious eye irritation98.2% of notifiers
H335 May cause respiratory irritation14.5% of notifiers

Aggregated from 55 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

13820-09-2

SMILES

CCCCC(OC)(OC)OC

InChIKey

XUXVVQKJULMMKX-UHFFFAOYSA-N

InChI

InChI=1S/C8H18O3/c1-5-6-7-8(9-2,10-3)11-4/h5-7H2,1-4H3

Weigh it out

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

Names and synonyms

4 names

Pentane, 1,1,1-trimethoxy-
Orthovaleric acid, trimethyl ester
1,1,1-Trimethoxypentane
Trimethyl orthopentanoate

Work with Trimethyl orthovalerate

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 orthobutyrate43083-12-170 % similar 1,1,1-Triethoxypentane919-29-954 % similar 1,1,1-Trimethoxypropane24823-81-245 % similar 2,2-Dimethylhexane590-73-843 % similar 4,4-Dimethyloctane15869-95-140 % similar 2-Methylhexan-2-ol625-23-040 % similar 5-Methyl-5-nonanol33933-78-738 % similar 3,3-Dimethylheptane4032-86-438 % similar

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

Same formula

Dipropylene glycol dimethyl ether111109-77-4 Deg monobutyl ether112-34-5 Diethylene glycol diethyl ether112-36-7 Triethyl orthoacetate78-39-7

Elsewhere

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