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3121-79-7 molecular structure
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4,4-dimethylpentan-1-ol

ChemBase ID: 309412
Molecular Formular: C7H16O
Molecular Mass: 116.20134
Monoisotopic Mass: 116.12011513
SMILES and InChIs

SMILES:
C(CCCO)(C)(C)C
Canonical SMILES:
OCCCC(C)(C)C
InChI:
InChI=1S/C7H16O/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3
InChIKey:
OWCNPTHAWPMOJU-UHFFFAOYSA-N

Cite this record

CBID:309412 http://www.chembase.cn/molecule-309412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-dimethylpentan-1-ol
IUPAC Traditional name
4,4-dimethyl-1-pentanol
Synonyms
4,4-dimethyl-1-pentanol
CAS Number
3121-79-7
MDL Number
MFCD01941466

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8369569  LogD (pH = 7.4) 1.8369569 
Log P 1.8369569  Molar Refractivity 35.7596 cm3
Polarizability 14.24668 Å3 Polar Surface Area 20.23 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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