3,5-Di-tert-butyl-4-hydroxycinnamic acid

C₁₇H₂₄O₃CAS 22014-01-3276.38 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Phenol

Properties

Molecular formula: C₁₇H₂₄O₃
Molar mass: 276.38 g/mol
Exact mass: 276.1725 Da
logP: 4.09Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

22014-01-3

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C/C(=O)O

InChIKey

CTYWXRDQWMRIIM-BQYQJAHWSA-N

InChI

InChI=1S/C17H24O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h7-10,20H,1-6H3,(H,18,19)/b8-7+

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Names and synonyms

1 names

3,5-Di-tert-butyl-4-hydroxycinnamic acid, (E)-

Work with 3,5-Di-tert-butyl-4-hydroxycinnamic acid

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

4-tert-Butylcinnamic acid1208-65-756 % similar Sinapinic acid530-59-656 % similar 3,5-Di-tert-butyl-4-hydroxybenzaldehyde1620-98-054 % similar 3,5-Di-tert-butyl-4-hydroxybenzoic acid1421-49-451 % similar 3-(3,4,5-Trifluorophenyl)-2-propenoic acid152152-19-750 % similar 3-Bromo-4-hydroxy-5-methoxycinnamic acid6948-33-049 % similar 3,5-Bis(trifluoromethyl)cinnamic acid155814-20-349 % similar 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-849 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Terallethrin15589-31-8 Cyclandelate456-59-7 (6)-Shogaol555-66-8

Elsewhere

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