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3054-92-0 molecular structure
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2,3,4-trimethylpentan-3-ol

ChemBase ID: 295589
Molecular Formular: C8H18O
Molecular Mass: 130.22792
Monoisotopic Mass: 130.1357652
SMILES and InChIs

SMILES:
CC(C)C(C)(C(C)C)O
Canonical SMILES:
CC(C(C(C)C)(O)C)C
InChI:
InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3
InChIKey:
PLSMHHUFDLYURK-UHFFFAOYSA-N

Cite this record

CBID:295589 http://www.chembase.cn/molecule-295589.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4-trimethylpentan-3-ol
IUPAC Traditional name
3-pentanol, 2,3,4-trimethyl-
Synonyms
Diisopropyl methyl carbinol
2,3,4-Trimethyl-3-pentanol
2,3,4-三甲基-3-戊醇
CAS Number
3054-92-0
MDL Number
MFCD00048319
PubChem SID
180681120
PubChem CID
520484

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 520484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.310373  Molar Refractivity 40.0581 cm3
Polarizability 16.091919 Å3 Polar Surface Area 20.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 2.3103728  LogD (pH = 7.4) 2.310373 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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