Home > Compound List > Compound details
6084-76-0 molecular structure
click picture or here to close

methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate

ChemBase ID: 131748
Molecular Formular: C19H36O3
Molecular Mass: 312.48734
Monoisotopic Mass: 312.26644501
SMILES and InChIs

SMILES:
CCCCCCCC[C@H]1[C@@H](O1)CCCCCCCC(=O)OC
Canonical SMILES:
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC
InChI:
InChI=1S/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKey:
CAMHHLOGFDZBBG-ROUUACIJSA-N

Cite this record

CBID:131748 http://www.chembase.cn/molecule-131748.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate
IUPAC Traditional name
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate
Synonyms
trans-9,10-Epoxystearic acid methyl ester
CAS Number
6084-76-0
MDL Number
MFCD00133869
PubChem SID
162226025
24894587
PubChem CID
16219321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E4890 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.9916954  LogD (pH = 7.4) 5.9916954 
Log P 5.9916954  Molar Refractivity 90.5756 cm3
Polarizability 36.45132 Å3 Polar Surface Area 38.83 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~98% (capillary GC) 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