Basic information
- CAS
3856-05-1- Standard SMILES
CC(C)COC(=O)c1cc(O)c(O)c(O)c1- InChIKey
UCLHVCFKZSLALE-UHFFFAOYSA-N- Molecular formula
- C11H14O5
- Average molar mass
- 226.23 g/mol
- Monoisotopic mass
- 226.08412354
Overview
Isobutyl gallate has been reported in Alchornea glandulosa with data available.
Names & identifiers
- Preferred name
- Isobutyl gallate
- IUPAC
- 2-methylpropyl 3,4,5-trihydroxybenzoate
- English name
- ISOBUTYL GALLATE
- Molecular formula
- C11H14O5
- Molecular weight
- 226.23
Names & synonyms
Isobutyl gallate3856-05-12-methylpropyl 3,4,5-trihydroxybenzoateSR016RR89PDTXSID00191886NSC-147482RefChem:149084DTXCID40114377223-363-9Isobutyl 3,4,5-trihydroxybenzoateGallic acid iso-butyl esterGallic Acid Isobutyl Ester
Show more names
IsobutylGallate>GALLIC ACID ISO-BUTYL ESTER3,4,5-Trihydroxybenzoic acid isobutyl ester3,4,5-Trihydroxybenzoic acid 2-methylpropyl ester
MFCD00016425GALLIC ACID, ISOBUTYL ESTERIsobutyl 3,4,5-trihydroxybenzoate #AKOS025293912Benzoic acid, 3,4,5-trihydroxy-, 2-methylpropyl esterBS-49246CS-0154215G0205
Database identifiers
- CAS
3856-05-1- PubChem CID
- 77464
- DTXSID
DTXSID00191886- UNII
- SR016RR89P
- EC Number
- 223-363-9
- Nikkaji
- J208.550J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 229
Experimental & physicochemical properties
LogP2.46
Physicochemical properties
- Melting point
- 142 °C · 142 °C
- Boiling point
- 444.3 · 444.3±40.0 °C(Predicted)
- Density
- 1.311 · 1.311±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 7.89 · 7.89±0.25(Predicted)
- color
- White to Almost white
- CAS DataBase Reference
- 3856 · 3856-05-1(CAS DataBase Reference)
- FDA UNII
- 16 RR89P · SR016RR89P
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312+P330-P501
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
- hs_code
- 2918.29.7500
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312+P330-P501
Chemistry & industry
Suppliers37 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
菏泽博纳医药科技有限公司15865805009 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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