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2443-39-2 molecular structure
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8-(3-octyloxiran-2-yl)octanoic acid

ChemBase ID: 131095
Molecular Formular: C18H34O3
Molecular Mass: 298.46076
Monoisotopic Mass: 298.25079495
SMILES and InChIs

SMILES:
CCCCCCCCC1C(O1)CCCCCCCC(=O)O
Canonical SMILES:
CCCCCCCCC1OC1CCCCCCCC(=O)O
InChI:
InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)
InChIKey:
IMYZYCNQZDBZBQ-UHFFFAOYSA-N

Cite this record

CBID:131095 http://www.chembase.cn/molecule-131095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(3-octyloxiran-2-yl)octanoic acid
IUPAC Traditional name
9R,10S-epoxy-stearic acid
Synonyms
trans-9,10-Epoxyoctadecanoic acid
trans-9,10-Epoxystearic acid
CAS Number
2443-39-2
EC Number
219-477-3
MDL Number
MFCD00133868
PubChem SID
162225373
24894580
PubChem CID
15868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E4765 external link Add to cart Please log in.
Data Source Data ID
PubChem 15868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6153255  H Acceptors
H Donor LogD (pH = 5.5) 4.908872 
LogD (pH = 7.4) 3.1322865  Log P 5.8458014 
Molar Refractivity 85.8065 cm3 Polarizability 34.353413 Å3
Polar Surface Area 49.83 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
RG1300000 expand Show data source
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
~99% (capillary GC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E4765 external link
包装
Sealed ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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