Methyl 3,5-bis(1,1-dimethylethyl)-4-hydroxybenzoate

C₁₆H₂₄O₃CAS 2511-22-0264.36 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₆H₂₄O₃
Molar mass: 264.36 g/mol
Exact mass: 264.1725 Da
Melting point: 87–88 °C
logP: 3.77Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H413 May cause long lasting harmful effects to aquatic life90.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2511-22-0

SMILES

COC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1

InChIKey

UPVYFJALDJUSOV-UHFFFAOYSA-N

InChI

InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3

Weigh it out

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

Names and synonyms

7 names

Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester
Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester
Methyl 3,5-Di-tert-butyl-4-hydroxybenzoate
3,5-Di-tert-butyl-4-hydroxybenzoic acid methyl ester
4-(Methoxycarbonyl)-2,6-di-tert-butylphenol
2,6-Di-tert-butyl-4-methoxycarbonylphenol
Methyl 3,5-bis-tert-butyl-4-hydroxybenzoate

Work with Methyl 3,5-bis(1,1-dimethylethyl)-4-hydroxybenzoate

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

Methyl gallate99-24-160 % similar 3',5'-Bis(tert-butyl)-4'-hydroxyacetophenone14035-33-758 % similar 3,5-Di-tert-butyl-4-hydroxybenzoic acid1421-49-458 % similar 2,4-Di-tert-butylphenyl 3′,5′-di-tert-butyl-4′-hydroxybenzoate4221-80-158 % similar Hexadecyl 3,5-di-tert-butyl-4-hydroxybenzoate67845-93-657 % similar Methyl 3,5-dichloro-4-hydroxybenzoate3337-59-557 % similar Methyl 3,5-dibromo-4-hydroxybenzoate41727-47-357 % similar Methyl syringate884-35-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Nonyloxy)benzoic acid15872-43-2 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzeneacetic acid1611-03-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook