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1120-25-8 molecular structure
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methyl (9Z)-hexadec-9-enoate

ChemBase ID: 133743
Molecular Formular: C17H32O2
Molecular Mass: 268.43478
Monoisotopic Mass: 268.24023026
SMILES and InChIs

SMILES:
CCCCCC/C=C\CCCCCCCC(=O)OC
Canonical SMILES:
CCCCCC/C=C\CCCCCCCC(=O)OC
InChI:
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8-
InChIKey:
IZFGRAGOVZCUFB-HJWRWDBZSA-N

Cite this record

CBID:133743 http://www.chembase.cn/molecule-133743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (9Z)-hexadec-9-enoate
IUPAC Traditional name
methyl (9Z)-hexadec-9-enoate
Synonyms
Methyl palmitoleate
棕榈油酸甲酯
顺式-9-十六碳烯酸甲酯
棕榈油酸甲酯
CAS Number
1120-25-8
EC Number
214-303-2
MDL Number
MFCD00042911
Beilstein Number
1726111
PubChem SID
162228020
24899053
PubChem CID
643801

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P9667 external link Add to cart Please log in.
Data Source Data ID
PubChem 643801 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.040555  LogD (pH = 7.4) 6.040555 
Log P 6.040555  Molar Refractivity 82.9693 cm3
Polarizability 32.580856 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
liquid expand Show data source
Melting Point
-0.5-0.5 °C(lit.) expand Show data source
Boiling Point
180-183 °C/1 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.875 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.451(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) 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 - P9667 external link
包装
Sealed ampule.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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