Home > Compound List > Compound details
53957-33-8 molecular structure
click picture or here to close

(2,5-dimethylphenyl)methanol

ChemBase ID: 138068
Molecular Formular: C9H12O
Molecular Mass: 136.19098
Monoisotopic Mass: 136.088815
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)CO)C
Canonical SMILES:
OCc1cc(C)ccc1C
InChI:
InChI=1S/C9H12O/c1-7-3-4-8(2)9(5-7)6-10/h3-5,10H,6H2,1-2H3
InChIKey:
LEBQTCCCNMTXSF-UHFFFAOYSA-N

Cite this record

CBID:138068 http://www.chembase.cn/molecule-138068.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,5-dimethylphenyl)methanol
IUPAC Traditional name
(2,5-dimethylphenyl)methanol
Synonyms
2,5-Dimethylbenzyl alcohol
2,5-二甲基苯甲醇
CAS Number
53957-33-8
EC Number
258-888-2
MDL Number
MFCD00004625
Beilstein Number
2243420
PubChem SID
162232326
PubChem CID
94560

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 94560 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.067135  H Acceptors
H Donor LogD (pH = 5.5) 2.2327387 
LogD (pH = 7.4) 2.2327387  Log P 2.2327387 
Molar Refractivity 42.9563 cm3 Polarizability 16.326303 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-42°C expand Show data source
Boiling Point
232-234 °C(lit.) expand Show data source
232-234°C expand Show data source
Flash Point
107 °C expand Show data source
107°C(224°F) expand Show data source
224.6 °F expand Show data source
Density
1.011 expand Show data source
1.013 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5360 expand Show data source
n20/D 1.536(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97+% expand Show data source
98% expand Show data source
Linear Formula
(CH3)2C6H3CH2OH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle