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1166-52-5 molecular structure
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dodecyl 3,4,5-trihydroxybenzoate

ChemBase ID: 104776
Molecular Formular: C19H30O5
Molecular Mass: 338.4385
Monoisotopic Mass: 338.20932406
SMILES and InChIs

SMILES:
CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
Canonical SMILES:
CCCCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O
InChI:
InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
InChIKey:
RPWFJAMTCNSJKK-UHFFFAOYSA-N

Cite this record

CBID:104776 http://www.chembase.cn/molecule-104776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dodecyl 3,4,5-trihydroxybenzoate
IUPAC Traditional name
dodecyl gallate
Synonyms
Dodecyl gallate
Lauryl gallate
Lauryl gallate
E312
Dodecyl gallate
n-Dodecyl 3,4,5-trihydroxybenzoate
Gallic acid n-dodecyl ester
n-Dodecyl gallate
Dodecyl 3,4,5-trihydroxybenzoate
GALLIC ACID LAURYL ESTER
十二烷基没食子酸酯
没食子酸月桂酯
正十二烷基没食子酸酯
CAS Number
1166-52-5
EC Number
214-620-6
MDL Number
MFCD00002195
Beilstein Number
2701981
PubChem SID
162092242
24872185
PubChem CID
14425
CHEMBL
16121
Wikipedia Title
Dodecyl_gallate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.109859  H Acceptors
H Donor LogD (pH = 5.5) 5.945419 
LogD (pH = 7.4) 5.8697696  Log P 5.946475 
Molar Refractivity 94.7076 cm3 Polarizability 36.827904 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-97 °C(lit.) expand Show data source
95-98°C expand Show data source
Storage Warning
Light Sensitive expand Show data source
RTECS
DH9100000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
43 expand Show data source
Safety Statements
24-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P363-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C19H30O5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157181 external link
(Lauryl gallate)
Sigma Aldrich - 48660 external link
Packaging
50, 250 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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