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106-32-1 molecular structure
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ethyl octanoate

ChemBase ID: 104162
Molecular Formular: C10H20O2
Molecular Mass: 172.2646
Monoisotopic Mass: 172.14632988
SMILES and InChIs

SMILES:
CCCCCCCC(=O)OCC
Canonical SMILES:
CCCCCCCC(=O)OCC
InChI:
InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChIKey:
YYZUSRORWSJGET-UHFFFAOYSA-N

Cite this record

CBID:104162 http://www.chembase.cn/molecule-104162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl octanoate
IUPAC Traditional name
ethyl octanoate
Synonyms
Ethyl octanoate
Octanoic acid ethyl ester
Ethyl caprylate
Ethyl octanoate
CAPRYLIC ACID ETHYL ESTER
亚羊脂酸乙酯
辛酸乙酯
CAS Number
106-32-1
EC Number
203-385-5
MDL Number
MFCD00009552
Beilstein Number
1754470
Merck Index
143778
PubChem SID
162091580
24901095
24901096
24847087
24852974
PubChem CID
7799
FEMA ID
2449
Council of Europe Number
392c
392
Flavis Number
9.111

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2027354  LogD (pH = 7.4) 3.2027354 
Log P 3.2027354  Molar Refractivity 49.7933 cm3
Polarizability 19.910816 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-47°C expand Show data source
-48--47 °C(lit.) expand Show data source
Boiling Point
206-208 °C(lit.) expand Show data source
206-208°C expand Show data source
Flash Point
167 °F expand Show data source
178 °F expand Show data source
75 °C expand Show data source
79°C(174°F) expand Show data source
81 °C expand Show data source
Density
0.867 g/mL at 20 °C(lit.) expand Show data source
0.87 g/ml expand Show data source
0.872 expand Show data source
Refractive Index
1.4170 expand Show data source
n20/D 1.417(lit.) expand Show data source
n20/D 1.418 expand Show data source
Vapor Pressure
0.02 mmHg ( 25 °C) expand Show data source
Organoleptic
apricot; floral; pear; pineapple expand Show data source
banana; floral; pear; pineapple; wine-like expand Show data source
Storage Condition
0°C expand Show data source
RTECS
RH0680000 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
German water hazard class
2 expand Show data source
Risk Statements
38 expand Show data source
Safety Statements
26-36 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
H227 expand Show data source
H315 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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
≥99% expand Show data source
99% expand Show data source
99.5% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)6COOC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02154927 external link
(Ethyl caprylate; Ethyl octanoate) Purity: 99.5% 1 ml = approx. 0.87 g
Sigma Aldrich - 112321 external link
Packaging
5, 100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Selectophore is a trademark of Sigma-Aldrich GmbH
Sigma Aldrich - W244902 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 9, 20 kg in poly drum
Sigma Aldrich - W244910 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
4 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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