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123-15-9 molecular structure
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123-15-9 molecular structure
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2-methylpentanal

ChemBase ID: 88124
Molecular Formular: C6H12O
Molecular Mass: 100.15888
Monoisotopic Mass: 100.088815
SMILES and InChIs

SMILES:
 O=CC(CCC)C
Canonical SMILES:
 CC(C=O)CCC
InChI:
 InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
InChIKey:
 FTZILAQGHINQQR-UHFFFAOYSA-N

Cite this record

CBID:88124 http://www.chembase.cn/molecule-88124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpentanal
IUPAC Traditional name
2-methylpentaldehyde
Synonyms
2-Methylpentanal
2-Methylvaleraldehyde
2-Methylpentaldehyde
2-Methylpentanal
2-Methylpentanal
2-Methylvaleraldehyde
2-甲基正戊醛
2-甲基戊醛
CAS Number
123-15-9
123-15-19
EC Number
204-605-2
MDL Number
MFCD00006986
Beilstein Number
1739423
PubChem SID
24855648
24901688
162075156
24885756
PubChem CID
31245
FEMA ID
3413
Council of Europe Number
706
Flavis Number
5.069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich W341304 external link Add to cart 258563 external link Add to cart 68330 external link Add to cart
MP Biomedicals 05216200 external link Add to cart
Alfa Aesar B24199 external link Add to cart
Apollo Scientific OR40018 external link Add to cart
PubChem 31245 external link
Data Source Data ID Price
Sigma Aldrich
W341304 external link Add to cart Please log in.
258563 external link Add to cart Please log in.
68330 external link Add to cart Please log in.
MP Biomedicals
05216200 external link Add to cart Please log in.
Alfa Aesar
B24199 external link Add to cart Please log in.
Apollo Scientific
OR40018 external link Add to cart Please log in.
Data Source Data ID
PubChem 31245 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.343504  H Acceptors 1 
H Donor 0  LogD (pH = 5.5) 1.7506975 
LogD (pH = 7.4) 1.7506975  Log P 1.7506975 
Molar Refractivity 30.1217 cm3 Polarizability 11.85328 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds 3 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-100°C expand Show data source
115-117°C expand Show data source
Boiling Point
119-120 °C(lit.) expand Show data source
119-120°C expand Show data source
Flash Point
16 °C expand Show data source
16°C expand Show data source
16°C(62°F) expand Show data source
60.8 °F expand Show data source
Auto Ignition Point
390 °F expand Show data source
Density
0.808 expand Show data source
0.808 g/mL at 25 °C(lit.) expand Show data source
0.809 expand Show data source
Refractive Index
1.4010 expand Show data source
n20/D 1.401 expand Show data source
n20/D 1.401(lit.) expand Show data source
Vapor Density
3.45 (vs air) expand Show data source
Organoleptic
fruity; ethereal; earthy expand Show data source
Storage Warning
Air Sensitive expand Show data source
Highly Flammable/Store under Nitrogen expand Show data source
RTECS
RZ6905000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2367 expand Show data source
UN2367 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
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-36/37/38-52/53 expand Show data source
Safety Statements
16-26-36 expand Show data source
16-26-37-61 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
H225-H315-H319-H335-H402-H412 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-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 2367 3/PG 2 expand Show data source
Purity
≥97% expand Show data source
≥97.0% (GC) expand Show data source
98% expand Show data source
Grade
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤1% acid expand Show data source
Contains
~0.05% 2,6-di-tert-butyl-4-methylphenol as stabilizer expand Show data source
~1% H2O as stabilizer expand Show data source
Linear Formula
CH3CH2CH2CH(CH3)CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216200 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W341304 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum
Sigma Aldrich - 258563 external link
Packaging
100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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