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76649-14-4 molecular structure
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(3E)-oct-3-en-2-ol

ChemBase ID: 295733
Molecular Formular: C8H16O
Molecular Mass: 128.21204
Monoisotopic Mass: 128.12011513
SMILES and InChIs

SMILES:
CCCC/C=C/C(C)O
Canonical SMILES:
CCCC/C=C/C(O)C
InChI:
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h6-9H,3-5H2,1-2H3/b7-6+
InChIKey:
YJJIVDCKSZMHGZ-VOTSOKGWSA-N

Cite this record

CBID:295733 http://www.chembase.cn/molecule-295733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-oct-3-en-2-ol
IUPAC Traditional name
(3E)-oct-3-en-2-ol
Synonyms
3-Octen-2-ol
3-辛烯-2-醇
CAS Number
76649-14-4
EC Number
278-508-9
MDL Number
MFCD00036565
Beilstein Number
1743648
PubChem SID
180681264
PubChem CID
5358336

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 5358336 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.927774  H Acceptors
H Donor LogD (pH = 5.5) 2.3495889 
LogD (pH = 7.4) 2.3495889  Log P 2.3495889 
Molar Refractivity 41.3193 cm3 Polarizability 15.855958 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)
Boiling Point
98°C/2mm expand Show data source
Flash Point
71°C(159°F) expand Show data source
Density
0.840 expand Show data source
Refractive Index
1.4400 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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