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112-31-2 molecular structure
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decanal

ChemBase ID: 90478
Molecular Formular: C10H20O
Molecular Mass: 156.2652
Monoisotopic Mass: 156.15141526
SMILES and InChIs

SMILES:
O=CCCCCCCCCC
Canonical SMILES:
CCCCCCCCCC=O
InChI:
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
InChIKey:
KSMVZQYAVGTKIV-UHFFFAOYSA-N

Cite this record

CBID:90478 http://www.chembase.cn/molecule-90478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
decanal
IUPAC Traditional name
decanal
Synonyms
Decyl aldehyde
Decanal
caprinaldehyde
Decanal
Decyl aldehyde
Decanal
Capric aldehyde
n-DECYLALDEHYDE
癸醛
十碳酸醛
羊蜡醛
癸醛
CAS Number
112-31-2
EC Number
203-957-4
MDL Number
MFCD00007031
Beilstein Number
1362530
PubChem SID
24901016
24852818
24901017
162077283
24894127
PubChem CID
8175
CHEBI ID
31457
Chemspider ID
7883
FEMA ID
2362
KEGG ID
C12307
Unique Ingredient Identifier
31Z90Q7KQJ
Wikipedia Title
Decanal
Council of Europe Number
98c
98
Flavis Number
5.01

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.785515  H Acceptors
H Donor LogD (pH = 5.5) 3.4305546 
LogD (pH = 7.4) 3.4305546  Log P 3.4305546 
Molar Refractivity 48.5522 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)
Apperance
clear, colorless liquid expand Show data source
colourless liquid expand Show data source
Melting Point
-5°C expand Show data source
72 - 74°C expand Show data source
Boiling Point
207-209 °C(lit.) expand Show data source
207-209°C expand Show data source
207-209 °C expand Show data source
207-209°C expand Show data source
208°C expand Show data source
93-95 °C/10 mmHg expand Show data source
Flash Point
181.4 °F expand Show data source
83 °C expand Show data source
85°C expand Show data source
85.5°C expand Show data source
85°C(185°F) expand Show data source
Density
0.828 expand Show data source
0.83 expand Show data source
0.83 g/mL expand Show data source
0.83 g/mL at 20 °C expand Show data source
0.83 g/mL at 25 °C(lit.) expand Show data source
0.830 g/ml expand Show data source
Refractive Index
1.4280 expand Show data source
n20/D 1.428(lit.) expand Show data source
n20/D 1.429 expand Show data source
Vapor Pressure
~0.15 mmHg ( 20 °C) expand Show data source
Vapor Density
>1 (vs air) expand Show data source
Hydrophobicity(logP)
4.008 expand Show data source
Organoleptic
floral; citrus; sweet expand Show data source
waxy; citrus; floral; sweet expand Show data source
Storage Condition
2-8°C, Store Under Nitrogen expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant expand Show data source
RTECS
HD6000000 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
2 expand Show data source
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S:16-23-36/37/39 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-H335 expand Show data source
H315-H319-H335-H227-H303 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-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
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (182.60) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥92% expand Show data source
≥95% expand Show data source
≥95.0% (GC) expand Show data source
≥98% (GC) expand Show data source
95% expand Show data source
96% expand Show data source
98-99% expand Show data source
Grade
FG expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Impurities
~0.5% undecanal expand Show data source
≤2% decanoic acid expand Show data source
Contains
~0.02% 2,6-di-tert-butyl-4-methylphenol as stabilizer expand Show data source
~1% H2O as stabilizer expand Show data source
Linear Formula
CH3(CH2)8CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210258 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02150785 external link
Purity: 98-99%
Clear, colorless liquid suitable for use as a substrate for luciferase.
1 ml = approx. 0.83 g
Sigma Aldrich - D7384 external link
Packaging
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D7384.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Sigma Aldrich - W236209 external link
Packaging
1 kg in glass bottle
8 kg in comp drum
1 sample in glass bottle
20 kg in poly drum
Sigma Aldrich - W236217 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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