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123-66-0 molecular structure
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ethyl hexanoate

ChemBase ID: 104161
Molecular Formular: C8H16O2
Molecular Mass: 144.21144
Monoisotopic Mass: 144.11502975
SMILES and InChIs

SMILES:
CCCCCC(=O)OCC
Canonical SMILES:
CCCCCC(=O)OCC
InChI:
InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
InChIKey:
SHZIWNPUGXLXDT-UHFFFAOYSA-N

Cite this record

CBID:104161 http://www.chembase.cn/molecule-104161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl hexanoate
IUPAC Traditional name
ethyl hexanoate
Synonyms
Caproic acid ethyl ester
Ethyl caproate
Ethyl hexanoate
CAPROIC ACID ETHYL ESTER
ETHYL CAPROATE
Hexanoic acid ethyl ester
己酸乙酯
羊油酸乙酯
正己酸乙酯
己酸乙酯
CAS Number
123-66-0
EC Number
204-640-3
MDL Number
MFCD00009511
Beilstein Number
1701293
Merck Index
143777
PubChem SID
24848926
24901083
162092734
24852899
24901082
PubChem CID
31265
FEMA ID
2439
Council of Europe Number
310
Flavis Number
9.06

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3135982  LogD (pH = 7.4) 2.3135982 
Log P 2.3135982  Molar Refractivity 40.5913 cm3
Polarizability 16.228813 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
-67°C expand Show data source
Boiling Point
165-167 °C expand Show data source
166°C expand Show data source
168 °C(lit.) expand Show data source
Flash Point
127.4 °F expand Show data source
49°C(121°F) expand Show data source
53 °C expand Show data source
Density
0.869 g/mL at 25 °C(lit.) expand Show data source
0.87 g/ml expand Show data source
0.871 g/mL at 20 °C(lit.) expand Show data source
0.873 expand Show data source
Refractive Index
1.4075 expand Show data source
n20/D 1.407 expand Show data source
n20/D 1.407(lit.) expand Show data source
Vapor Density
5 (vs air) expand Show data source
Organoleptic
apple; banana; pineapple; wine-like expand Show data source
apple; banana; wine-like expand Show data source
RTECS
MO7735000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3272 expand Show data source
UN3272 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
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3272 3/PG 3 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
tree nuts, 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
≥99.0% expand Show data source
99% 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
SAJ special grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3(CH2)4COOC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207818 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02154925 external link
(Ethyl caproate) Purity: 99% 1 ml = approx. 0.87 g
Sigma Aldrich - 148962 external link
Packaging
5, 100 mL in glass bottle
Sigma Aldrich - W243914 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in steel drum
Sigma Aldrich - W243906 external link
Packaging
1 kg in glass bottle
4 kg in steel drum
1 sample in glass bottle
9, 20 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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