Home > Compound List > Compound details
1731-92-6 molecular structure
click picture or here to close

methyl heptadecanoate

ChemBase ID: 130931
Molecular Formular: C18H36O2
Molecular Mass: 284.47724
Monoisotopic Mass: 284.27153039
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCC(=O)OC
Canonical SMILES:
CCCCCCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
InChIKey:
HUEBIMLTDXKIPR-UHFFFAOYSA-N

Cite this record

CBID:130931 http://www.chembase.cn/molecule-130931.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl heptadecanoate
IUPAC Traditional name
methyl heptadecanoate
Synonyms
Methyl heptadecanoate
Heptadecanoic acid methyl ester
Methyl margarate
十七酸甲酯
珠光脂酸甲酯
十七烷酸甲酯
CAS Number
1731-92-6
EC Number
217-055-3
MDL Number
MFCD00009001
Beilstein Number
1782681
PubChem SID
24873880
162225209
24895518
24857232
PubChem CID
15609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.8470454  LogD (pH = 7.4) 6.8470454 
Log P 6.8470454  Molar Refractivity 86.4537 cm3
Polarizability 34.66299 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
29.8-30.3 °C(lit.) expand Show data source
Boiling Point
152-153 °C/0.05 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
110 °C expand Show data source
230 °F expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download 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
2-8°C expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
95% expand Show data source
Grade
analytical standard expand Show data source
certified reference material expand Show data source
puriss. expand Show data source
TraceCERT® expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)15COOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H4515 external link
包装
1 g in poly bottle
100, 500 mg in poly bottle
Sigma Aldrich - 286087 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 90606 external link
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

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