chempirical

2-Methylbutyl 2-methylbutanoate

C10H20O2CAS 2445-78-5172.27 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C10H20O2
Molar mass
172.27 g/mol
Exact mass
172.1463 Da
Boiling point
184–187 °C
logP
2.62Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
2445-78-5
SMILES
CCC(C)COC(=O)C(C)CC
InChIKey
PVYFCGRBIREQLL-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3

Weigh it out

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

Names and synonyms

5 names
  • Butanoic acid, 2-methyl-, 2-methylbutyl ester
  • Butyric acid, 2-methyl-, 2-methylbutyl ester
  • 2-Methylbutyl 2-methylbutyrate
  • 2-Methylbutanoic acid 2-methylbutyl ester
  • 2-Methyl-1-butyl 2-methylbutanoate

Work with 2-Methylbutyl 2-methylbutanoate

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

Ethyl 2-methylbutanoate7452-79-163 % similar (±)-Butyl 2-methylbutanoate15706-73-761 % similar Hexyl 2-methylbutanoate10032-15-257 % similar 2-Methylbutyl acetate624-41-956 % similar (±)-Methyl 2-methylbutanoate868-57-555 % similar Phenylethyl 2-methylbutyrate24817-51-450 % similar cis-3-Hexenyl 2-methylbutanoate53398-85-950 % similar Manzanate39255-32-846 % similar

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

Same formula

2-Ethylhexyl acetate103-09-3 Isobutyl hexanoate105-79-3 Ethyl octanoate106-32-1 Hydroxycitronellal107-75-5 Octyl acetate112-14-1 4-Ethyloctanoic acid16493-80-4 1,1-Diethoxycyclohexane1670-47-9 Methyl nonanoate1731-84-6

Elsewhere

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