Isopropyl gallate
Basic information
- CAS
1138-60-9- Standard SMILES
CC(C)OC(=O)c1cc(O)c(O)c(O)c1- InChIKey
TXGSOSAONMOPDL-UHFFFAOYSA-N- Molecular formula
- C10H12O5
- Average molar mass
- 212.2 g/mol
- Monoisotopic mass
- 212.06847348
Overview
isopropyl gallate has been reported in Alchornea glandulosa with data available.
Names & identifiers
- Preferred name
- Isopropyl gallate
- IUPAC
- propan-2-yl 3,4,5-trihydroxybenzoate
- English name
- Isopropylgallate
- Molecular formula
- C10H12O5
- Molecular weight
- 212.2
Names & synonyms
Isopropyl 3,4,5-trihydroxybenzoate1138-60-9isopropyl gallatepropan-2-yl 3,4,5-trihydroxybenzoateUNII-5O3N4U82G7Benzoic acid, 3,4,5-trihydroxy-, 1-methylethyl ester5O3N4U82G7EINECS 214-515-5NSC-133457DTXSID00150554GALLIC ACID, ISOPROPYL ESTERNSC 133457
Show more names
ISOPROPYLGALLATE(RG)3,4,5-trihydroxybenzoic acid isopropyl ester3,4,5-Trihydroxybenzoic acid 1-methylethyl ester
RefChem:149819DTXCID4073045Isopropyl 3,4,5-trihydroxybenzoic acidIsopropylgallateMFCD00016424isopropylgallatiso-propyl gallateNSC133457
Database identifiers
- CAS
1138-60-9- PubChem CID
- 70826
- DTXSID
DTXSID00150554- UNII
- 5O3N4U82G7
- EC Number
- 214-515-5
- Nikkaji
- J203.390I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 216
Experimental & physicochemical properties
LogP1.54
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 123 · 123-124.5 °C
- Boiling point
- 439.5 · 439.5±40.0 °C(Predicted)
- Density
- 1.36 · 1.360±0.06 g/cm3(Predicted)
- pka
- 8.11 · 8.11±0.25(Predicted)
- LogP
- 1.623 · 1.623 (est)
- FDA UNII
- 5 O3N4U82G7 · 5O3N4U82G7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H317-H319-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H317-H319-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…