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106-68-3 molecular structure
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octan-3-one

ChemBase ID: 90513
Molecular Formular: C8H16O
Molecular Mass: 128.21204
Monoisotopic Mass: 128.12011513
SMILES and InChIs

SMILES:
O=C(CCCCC)CC
Canonical SMILES:
CCCCCC(=O)CC
InChI:
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
InChIKey:
RHLVCLIPMVJYKS-UHFFFAOYSA-N

Cite this record

CBID:90513 http://www.chembase.cn/molecule-90513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octan-3-one
IUPAC Traditional name
3-octanone
Synonyms
Ethyl pentyl ketone
3-Octanone
Ethyl amyl ketone
Octan-3-one
n-Amyl ethyl ketone
Ethyl n-pentyl ketone
n-AMYL ETHYL KETONE
乙基戊基酮
乙基正戊基酮
3-辛酮
CAS Number
106-68-3
EC Number
203-423-0
MDL Number
MFCD00009515
Beilstein Number
1700021
Merck Index
146084
PubChem SID
24901182
24845765
24848302
24869945
162077310
PubChem CID
246728
FEMA ID
2803
Council of Europe Number
2042
Flavis Number
7.062

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8410575  LogD (pH = 7.4) 2.8410575 
Log P 2.8410575  Molar Refractivity 39.2516 cm3
Polarizability 15.542171 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-23°C expand Show data source
Boiling Point
167-168 °C(lit.) expand Show data source
167-168°C expand Show data source
167-168°C expand Show data source
Flash Point
123.8 °F expand Show data source
46°C expand Show data source
51 °C expand Show data source
51°C(123°F) expand Show data source
Density
0.822 expand Show data source
0.822 g/ml expand Show data source
0.822 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4150 expand Show data source
n20/D 1.415 expand Show data source
n20/D 1.415(lit.) expand Show data source
Organoleptic
banana; berry; butter; cheese; musty; spicy; herbaceous; vegetable; green; earthy expand Show data source
Storage Warning
Flammable/Irritant expand Show data source
RTECS
RH1485000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2271 expand Show data source
UN1224 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
1 expand Show data source
3 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
R:10 expand Show data source
Safety Statements
26-36 expand Show data source
7-26-33-37-43-60 expand Show data source
S:9-16-29 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 2271 3/PG 3 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥98% expand Show data source
98% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)4COC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215110 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W280305 external link
Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Banana, blueberry, thyme, mushroom, rosemary and hyssop.
Sigma Aldrich - 136913 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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