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928-80-3 molecular structure
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decan-3-one

ChemBase ID: 90517
Molecular Formular: C10H20O
Molecular Mass: 156.2652
Monoisotopic Mass: 156.15141526
SMILES and InChIs

SMILES:
O=C(CCCCCCC)CC
Canonical SMILES:
CCCCCCCC(=O)CC
InChI:
InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
InChIKey:
XJLDYKIEURAVBW-UHFFFAOYSA-N

Cite this record

CBID:90517 http://www.chembase.cn/molecule-90517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
decan-3-one
IUPAC Traditional name
3-decanone
Synonyms
3-Decanone
Ethyl heptyl ketone
3-Decanone
Ethyl n-heptyl ketone
乙基庚酮
3-癸酮
CAS Number
928-80-3
EC Number
213-183-9
MDL Number
MFCD00009554
Beilstein Number
1748021
PubChem SID
24901957
162077314
24845637
24856268
PubChem CID
13576
FEMA ID
3966
Flavis Number
7.151

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7301948  LogD (pH = 7.4) 3.7301948 
Log P 3.7301948  Molar Refractivity 48.4536 cm3
Polarizability 19.23295 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
-3°C expand Show data source
-3.8°C expand Show data source
-4°C expand Show data source
-4--3 °C(lit.) expand Show data source
Boiling Point
204-205 °C(lit.) expand Show data source
204-205°C expand Show data source
204-205°C expand Show data source
Flash Point
143.6 °F expand Show data source
26.6°C expand Show data source
61°C expand Show data source
62 °C expand Show data source
81°C(178°F) expand Show data source
Density
0.82 expand Show data source
0.825 expand Show data source
0.825 g/ml expand Show data source
0.825 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4240 expand Show data source
n20/D 1.4240(lit.) expand Show data source
Organoleptic
orange; fatty; floral; green expand Show data source
orange; floral; fatty; green expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1224 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
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
3Y expand Show data source
Risk Statements
R:10 expand Show data source
Safety Statements
S:9-16-29 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
127 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A 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
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥90% (GC) expand Show data source
≥97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3(CH2)6COC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210854 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02157525 external link
1 ml = approx. 0.83 g
Sigma Aldrich - W396605 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in glass bottle
Sigma Aldrich - 268194 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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