Home > Compound List > Compound details
15869-94-0 molecular structure
click picture or here to close

3,6-dimethyloctane

ChemBase ID: 81083
Molecular Formular: C10H22
Molecular Mass: 142.28168
Monoisotopic Mass: 142.1721507
SMILES and InChIs

SMILES:
CCC(CCC(CC)C)C
Canonical SMILES:
CCC(CCC(CC)C)C
InChI:
InChI=1S/C10H22/c1-5-9(3)7-8-10(4)6-2/h9-10H,5-8H2,1-4H3
InChIKey:
JEEQUUSFXYRPRK-UHFFFAOYSA-N

Cite this record

CBID:81083 http://www.chembase.cn/molecule-81083.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dimethyloctane
IUPAC Traditional name
octane, 3,6-dimethyl-
Synonyms
3,6-Dimethyloctane
CAS Number
15869-94-0
MDL Number
MFCD00039931
PubChem SID
162068202
PubChem CID
85927

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR2372 external link Add to cart Please log in.
Data Source Data ID
PubChem 85927 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5943136  LogD (pH = 7.4) 4.5943136 
Log P 4.5943136  Molar Refractivity 47.7074 cm3
Polarizability 19.216736 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
159-160°C expand Show data source
Flash Point
51.7°C expand Show data source
Density
0.740 expand Show data source
Refractive Index
1.4145 expand Show data source
Storage Warning
Flammable/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle