Chembase Logo Change to Chinese Version
Key Word Structure F.G.
Search Criteria:
Home > Compound List > Compound details
96-17-3 molecular structure
click picture or here to close
96-17-3 molecular structure
2D 3D Down Zoom

2-methylbutanal

ChemBase ID: 145148
Molecular Formular: C5H10O
Molecular Mass: 86.1323
Monoisotopic Mass: 86.07316494
SMILES and InChIs

SMILES:
 CCC(C)C=O
Canonical SMILES:
 CC(C=O)CC
InChI:
 InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
InChIKey:
 BYGQBDHUGHBGMD-UHFFFAOYSA-N

Cite this record

CBID:145148 http://www.chembase.cn/molecule-145148.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbutanal
IUPAC Traditional name
2-methylbutanal
Synonyms
2-Methylbutyraldehyde
2-Methylbutanal
2-甲基丁醛
CAS Number
96-17-3
EC Number
202-485-6
MDL Number
MFCD00006984
Beilstein Number
1633540
PubChem SID
162239358
24884531
24901256
24896832
PubChem CID
7284
FEMA ID
2691
Council of Europe Number
575
Flavis Number
5.049

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich M33476 external link Add to cart W269107 external link Add to cart 66143 external link Add to cart
Alfa Aesar A19650 external link Add to cart
PubChem 7284 external link
Data Source Data ID Price
Sigma Aldrich
M33476 external link Add to cart Please log in.
W269107 external link Add to cart Please log in.
66143 external link Add to cart Please log in.
Alfa Aesar
A19650 external link Add to cart Please log in.
Data Source Data ID
PubChem 7284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.491785  H Acceptors 1 
H Donor 0  LogD (pH = 5.5) 1.3061289 
LogD (pH = 7.4) 1.3061289  Log P 1.3061289 
Molar Refractivity 25.5207 cm3 Polarizability 10.010134 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds 2 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
90-92 °C(lit.) expand Show data source
94-96°C expand Show data source
Flash Point
39.2 °F expand Show data source
4 °C expand Show data source
4°C(39°F) expand Show data source
Density
0.804 g/mL at 25 °C(lit.) expand Show data source
0.806 expand Show data source
Refractive Index
1.3919 expand Show data source
n20/D 1.391 expand Show data source
n20/D 1.3919(lit.) expand Show data source
Organoleptic
chocolate; coffee expand Show data source
Storage Warning
Air Sensitive expand Show data source
RTECS
ES3400000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1989 expand Show data source
3371 expand Show data source
UN1989 expand Show data source
MSDS Link
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 expand Show data source
11-36/37/38 expand Show data source
11-36/37-43 expand Show data source
Safety Statements
16-26-36 expand Show data source
16-26-36/37 expand Show data source
9-16-23-26-33-37-60 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H318 expand Show data source
H225-H315-H319-H335 expand Show data source
H225-H317-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P261-P280-P305 + P351 + P338 expand Show data source
P210-P280-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 1989 3/PG 2 expand Show data source
UN 3371 3/PG 2 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
≥90% expand Show data source
≥90% (GC) expand Show data source
95% 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
Impurities
<5% isopentanal expand Show data source
≤4% 2-methylbutyric acid expand Show data source
Linear Formula
C2H5CH(CH3)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M33476 external link
Packaging
50, 250 g in glass bottle
Sigma Aldrich - W269107 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4, 8 kg in aluminum bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle

Copyright©2012-2014 Shanghai Zhihua ChemTech Inc. Sitemap