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162955-48-8 molecular structure
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(2S)-2-methylpentane-1,5-diol tert-butyl acetate

ChemBase ID: 63712
Molecular Formular: C12H26O4
Molecular Mass: 234.33244
Monoisotopic Mass: 234.18310931
SMILES and InChIs

SMILES:
[C@@H](C)(CO)CCCO.C(=O)(OC(C)(C)C)C
Canonical SMILES:
CC(=O)OC(C)(C)C.OCCC[C@@H](CO)C
InChI:
InChI=1S/C6H12O2.C6H14O2/c1-5(7)8-6(2,3)4;1-6(5-8)3-2-4-7/h1-4H3;6-8H,2-5H2,1H3/t;6-/m.0/s1
InChIKey:
TZGNHOYWWVAOQB-ZCMDIHMWSA-N

Cite this record

CBID:63712 http://www.chembase.cn/molecule-63712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-methylpentane-1,5-diol tert-butyl acetate
IUPAC Traditional name
(2S)-2-methylpentane-1,5-diol tert-butyl acetate
Synonyms
tert-Butyl acetate; (2S)-2-methylpentane-1,5-diol
CAS Number
162955-48-8
MDL Number
MFCD03093945
PubChem SID
162029451
PubChem CID
66521687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069036 external link Add to cart Please log in.
Data Source Data ID
PubChem 66521687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.785667  H Acceptors
H Donor LogD (pH = 5.5) 0.1781848 
LogD (pH = 7.4) 0.17818482  Log P 0.17818482 
Molar Refractivity 33.1362 cm3 Polarizability 13.0251875 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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