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7522-62-5 molecular structure
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[4-(hydroxymethyl)-2,3,5,6-tetramethylphenyl]methanol

ChemBase ID: 139145
Molecular Formular: C12H18O2
Molecular Mass: 194.27012
Monoisotopic Mass: 194.13067982
SMILES and InChIs

SMILES:
Cc1c(c(c(c(c1CO)C)C)CO)C
Canonical SMILES:
OCc1c(C)c(C)c(c(c1C)C)CO
InChI:
InChI=1S/C12H18O2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h13-14H,5-6H2,1-4H3
InChIKey:
KDJOOHBQJRVMIX-UHFFFAOYSA-N

Cite this record

CBID:139145 http://www.chembase.cn/molecule-139145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(hydroxymethyl)-2,3,5,6-tetramethylphenyl]methanol
IUPAC Traditional name
[4-(hydroxymethyl)-2,3,5,6-tetramethylphenyl]methanol
Synonyms
2,3,5,6-Tetramethyl-p-xylene-α,α′-diol
2,3,5,6-四甲基-对二甲苯-α,α′-二醇
CAS Number
7522-62-5
EC Number
231-382-9
MDL Number
MFCD00004623
PubChem SID
162233393
24849974
PubChem CID
82026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
162205 external link Add to cart Please log in.
Data Source Data ID
PubChem 82026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.798635  H Acceptors
H Donor LogD (pH = 5.5) 2.4922318 
LogD (pH = 7.4) 2.4922318  Log P 2.4922318 
Molar Refractivity 59.8546 cm3 Polarizability 22.294981 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
246-248 °C(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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)4C6(CH2OH)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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