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53439-16-0 molecular structure
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3-(2H3)methyl(4,4,4-2H3)but-2-en-1-ol

ChemBase ID: 173419
Molecular Formular: C5H10O
Molecular Mass: 86.1323
Monoisotopic Mass: 86.07316494
SMILES and InChIs

SMILES:
C(=CCO)(C)C
Canonical SMILES:
OCC=C(C)C
InChI:
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
InChIKey:
ASUAYTHWZCLXAN-UHFFFAOYSA-N

Cite this record

CBID:173419 http://www.chembase.cn/molecule-173419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H3)methyl(4,4,4-2H3)but-2-en-1-ol
IUPAC Traditional name
3-(2H3)methyl(4,4,4-2H3)but-2-en-1-ol
Synonyms
2-Methyl-2-buten-4-ol-d6
3,3-Dimethylallyl Alcohol-d6
3-Methylcrotyl Alcohol-d6
NSC 158709-d6
Prenol-d6
3-Methyl-2-buten-1-ol-d6 (d5 Major)(Contain ~3% d0)
CAS Number
53439-16-0
PubChem SID
164229329
PubChem CID
12255407

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M294397 external link Add to cart
PubChem 12255407 external link
Data Source Data ID Price
TRC
M294397 external link Add to cart Please log in.
Data Source Data ID
PubChem 12255407 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.402962  H Acceptors
H Donor LogD (pH = 5.5) 0.842669 
LogD (pH = 7.4) 0.842669  Log P 0.842669 
Molar Refractivity 27.3795 cm3 Polarizability 10.3193655 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)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M294397 external link
Important compounds in coffee aroma.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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