Monobutyl maleate

C₈H₁₂O₄CAS 925-21-3172.18 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Ester

Properties

Molecular formula: C₈H₁₂O₄
Molar mass: 172.18 g/mol
Exact mass: 172.0736 Da
Density: 1.11 g/mL
logP: 0.97Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5

Hazards

Danger

H314 Causes severe skin burns and eye damage52.3% of notifiers
H315 Causes skin irritation16.6% of notifiers
H318 Causes serious eye damage60.9% of notifiers
H335 May cause respiratory irritation16.6% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure44.7% of notifiers

Aggregated from 235 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P332+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

925-21-3

SMILES

CCCCOC(=O)/C=CC(=O)O

InChIKey

UTOVMEACOLCUCK-PLNGDYQASA-N

InChI

InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-

Weigh it out

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

Names and synonyms

8 names

2-Butenedioic acid (2Z)-, 1-butyl ester
Maleic acid, butyl ester
2-Butenedioic acid (2Z)-, monobutyl ester
Hydrogen butyl maleate
Butyl hydrogen maleate
Maleic acid monombutyl ester
Maleic acid, monobutyl ester
2-Butenedioic acid (Z)-, monobutyl ester

Work with Monobutyl maleate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Monooctyl maleate2370-71-088 % similar Dibutyl fumarate105-75-976 % similar Dibutyl maleate105-76-076 % similar Dihexyl maleate16064-83-866 % similar Di-n-octyl maleate2915-53-966 % similar Monoethyl fumarate2459-05-464 % similar 2-Ethylhexyl maleate7423-42-963 % similar Butyl (2E,4E)-2,4-hexadienoate7367-78-458 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Cyclohexanedicarboxylic acid1076-97-7 Ethyl 2,4-dioxohexanoate13246-52-1 Diethyl maleate141-05-9 1,2-Cyclohexanedicarboxylic acid1687-30-5 cis-1,3-Cyclohexanedicarboxylic acid2305-31-9 (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0 cis-1,4-Diacetoxy-2-butene25260-60-0 (3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one32233-40-2

Elsewhere

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