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3123-93-1 molecular structure
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2,2-dimethylhex-3-ene

ChemBase ID: 107255
Molecular Formular: C8H16
Molecular Mass: 112.21264
Monoisotopic Mass: 112.12520051
SMILES and InChIs

SMILES:
CC/C=C/C(C)(C)C
Canonical SMILES:
CC/C=C/C(C)(C)C
InChI:
InChI=1S/C8H16/c1-5-6-7-8(2,3)4/h6-7H,5H2,1-4H3
InChIKey:
JPLZSSHKQZJYTJ-UHFFFAOYSA-N

Cite this record

CBID:107255 http://www.chembase.cn/molecule-107255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethylhex-3-ene
IUPAC Traditional name
2,2-dimethylhex-3-ene
Synonyms
2,2-DIMETHYL 1-3-HEXENE,TRANS
CAS Number
3123-93-1
PubChem SID
162094521
PubChem CID
5357261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05203069 external link Add to cart Please log in.
Data Source Data ID
PubChem 5357261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3562825  LogD (pH = 7.4) 3.3562825 
Log P 3.3562825  Molar Refractivity 39.5485 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

MP Biomedicals MP Biomedicals
MP Biomedicals - 05203069 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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