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2725-53-3 molecular structure
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5-tert-butyl-2-hydroxybenzaldehyde

ChemBase ID: 147197
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
CC(C)(C)c1ccc(c(c1)C=O)O
Canonical SMILES:
O=Cc1cc(ccc1O)C(C)(C)C
InChI:
InChI=1S/C11H14O2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h4-7,13H,1-3H3
InChIKey:
ZVCQQLGWGRTXGC-UHFFFAOYSA-N

Cite this record

CBID:147197 http://www.chembase.cn/molecule-147197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-2-hydroxybenzaldehyde
IUPAC Traditional name
5-tert-butyl-2-hydroxybenzaldehyde
Synonyms
5-tert-Butylsalicylaldehyde
5-tert-Butyl-2-hydroxybenzaldehyde
5-(tert-Butyl)-2-hydroxybenzaldehyde
5-叔丁基水杨醛
5-叔丁基-2-羟基苯甲醛
CAS Number
2725-53-3
MDL Number
MFCD01321335
PubChem SID
162241388
24871384
PubChem CID
1475090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1475090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.643175  H Acceptors
H Donor LogD (pH = 5.5) 3.576929 
LogD (pH = 7.4) 3.5532835  Log P 3.577239 
Molar Refractivity 53.2888 cm3 Polarizability 20.112358 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
251-252 °C/729 mmHg(lit.) expand Show data source
Flash Point
104 °C expand Show data source
219.2 °F expand Show data source
Density
1.039 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.539(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)3CC6H3(OH)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 477532 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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