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16746-86-4 molecular structure
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2,3-dimethylhex-1-ene

ChemBase ID: 112868
Molecular Formular: C8H16
Molecular Mass: 112.21264
Monoisotopic Mass: 112.12520051
SMILES and InChIs

SMILES:
CCCC(C)C(=C)C
Canonical SMILES:
CCCC(C(=C)C)C
InChI:
InChI=1S/C8H16/c1-5-6-8(4)7(2)3/h8H,2,5-6H2,1,3-4H3
InChIKey:
LVLXQRZPKUFJJQ-UHFFFAOYSA-N

Cite this record

CBID:112868 http://www.chembase.cn/molecule-112868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethylhex-1-ene
IUPAC Traditional name
2,3-dimethyl-1-hexene
Synonyms
2,4-DIMETHYL-1-HEXENE
CAS Number
16746-86-4
EC Number
240-805-6
PubChem SID
162097728
PubChem CID
86061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05226339 external link Add to cart Please log in.
Data Source Data ID
PubChem 86061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3575304  LogD (pH = 7.4) 3.3575304 
Log P 3.3575304  Molar Refractivity 38.2829 cm3
Polarizability 15.295921 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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