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110-42-9 molecular structure
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methyl decanoate

ChemBase ID: 88445
Molecular Formular: C11H22O2
Molecular Mass: 186.29118
Monoisotopic Mass: 186.16197994
SMILES and InChIs

SMILES:
O(C(=O)CCCCCCCCC)C
Canonical SMILES:
CCCCCCCCCC(=O)OC
InChI:
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
InChIKey:
YRHYCMZPEVDGFQ-UHFFFAOYSA-N

Cite this record

CBID:88445 http://www.chembase.cn/molecule-88445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl decanoate
IUPAC Traditional name
methyl decanoate
Synonyms
Methyl caprate
Methyl decanoate
Methyl decanoate
CAPRIC ACID METHYL ESTER
Methyl decanoate
Capric acid methyl ester
METHYL CAPRATE
Decanoic acid methyl ester
甲基癸酸酯
羊蜡酸甲酯
癸酸甲酯
CAS Number
110-42-9
EC Number
203-766-6
MDL Number
MFCD00009580
Beilstein Number
1759170
PubChem SID
24852852
24902024
24869952
24852851
24858009
162075401
PubChem CID
8050
Council of Europe Number
2304
Flavis Number
9.251

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7350647  LogD (pH = 7.4) 3.7350647 
Log P 3.7350647  Molar Refractivity 54.2467 cm3
Polarizability 21.753212 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-14 to -11°C expand Show data source
-14--11 °C(lit.) expand Show data source
-18 - -10 °C expand Show data source
-18°C expand Show data source
-18°C expand Show data source
Boiling Point
108 °C/10 mmHg expand Show data source
223-225°C expand Show data source
224 °C at 1013 hPa expand Show data source
224 °C(lit.) expand Show data source
224°C expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
90°C expand Show data source
94°C(201°F) expand Show data source
ca. 90 °C (closed cup) expand Show data source
Density
.87 g/cm3 at 20 °C expand Show data source
0.87 g/ml expand Show data source
0.871 expand Show data source
0.871 g/mL at 20 °C(lit.) expand Show data source
0.877 expand Show data source
Refractive Index
1.4250 expand Show data source
n20/D 1.425(lit.) expand Show data source
n20/D 1.426 expand Show data source
Vapor Pressure
< 1.333 hPa at 22.2 °C expand Show data source
Organoleptic
oily; wine-like; fruity expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
HD9830000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
38 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H413 expand Show data source
H315-H413 expand Show data source
GHS Precautionary statements
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
Purity
≥99% expand Show data source
~99% expand Show data source
≥97.0% (GC) expand Show data source
≥99% expand Show data source
≥99.5% (GC) expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)8COOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208821 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02100390 external link
Purity: 99+%
1 ml = approx. 0.86 g
Sigma Aldrich - 299030 external link
Packaging
2.5, 100 g in glass bottle
Sigma Aldrich - W505501 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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