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623-42-7 molecular structure
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623-42-7 molecular structure
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methyl butanoate

ChemBase ID: 128331
Molecular Formular: C5H10O2
Molecular Mass: 102.1317
Monoisotopic Mass: 102.06807956
SMILES and InChIs

SMILES:
 CCCC(=O)OC
Canonical SMILES:
 CCCC(=O)OC
InChI:
 InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChIKey:
 UUIQMZJEGPQKFD-UHFFFAOYSA-N

Cite this record

CBID:128331 http://www.chembase.cn/molecule-128331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl butanoate
IUPAC Traditional name
methyl butyrate
Synonyms
Methyl butyrate
Butyric acid methyl ester
Methyl butyrate
丁酸甲酯
CAS Number
623-42-7
EC Number
210-792-1
MDL Number
MFCD00009391
Beilstein Number
1740743
Merck Index
146035
PubChem SID
24901260
24851600
24854779
24901259
162222639
PubChem CID
12180
FEMA ID
2693
Wikipedia Title
Methyl_butyrate
Council of Europe Number
263c
263
Flavis Number
9.038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 246093 external link Add to cart W269301 external link Add to cart W269328 external link Add to cart 19360 external link Add to cart 19358 external link Add to cart 46220 external link Add to cart
Alfa Aesar L04250 external link Add to cart
Wikipedia Methyl_butyrate external link
PubChem 12180 external link
Data Source Data ID Price
Sigma Aldrich
246093 external link Add to cart Please log in.
W269301 external link Add to cart Please log in.
W269328 external link Add to cart Please log in.
19360 external link Add to cart Please log in.
19358 external link Add to cart Please log in.
46220 external link Add to cart Please log in.
Alfa Aesar
L04250 external link Add to cart Please log in.
Data Source Data ID
Wikipedia Methyl_butyrate external link
PubChem 12180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 1  H Donor 0 
LogD (pH = 5.5) 1.0676528  LogD (pH = 7.4) 1.0676528 
Log P 1.0676528  Molar Refractivity 26.6407 cm3
Polarizability 10.71875 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 3  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
1.5 g/100 mL (22 °C) in water expand Show data source
Apperance
Colorless liquid expand Show data source
Melting Point
-85 to -84°C expand Show data source
-95°C expand Show data source
Boiling Point
100-102°C expand Show data source
102°C expand Show data source
102-103 °C(lit.) expand Show data source
Flash Point
11°C(51°F) expand Show data source
12°C (53.6°F) expand Show data source
14 °C expand Show data source
57.2 °F expand Show data source
Density
0.898 expand Show data source
0.898 g/cm3 expand Show data source
0.898 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.386 expand Show data source
1.3860 expand Show data source
n20/D 1.385(lit.) expand Show data source
n20/D 1.388 expand Show data source
Vapor Pressure
40 mmHg ( 30 °C) expand Show data source
Vapor Density
3.5 (vs air) expand Show data source
Organoleptic
apple expand Show data source
apple; ethereal expand Show data source
RTECS
ET5500000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1237 expand Show data source
UN1237 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
2 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
11-20-36/37/38 expand Show data source
11-36/37/38 expand Show data source
Safety Statements
16-26 expand Show data source
9-16-23-26-33-37 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
NFPA704
NFPA 704 diagram
3
1
 expand Show data source
Explode Limits
3.5 % expand Show data source
GHS Hazard statements
H225-H315-H319-H332-H335 expand Show data source
H225-H315-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-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 1237 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
≥98% expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
purum expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3CH2CH2COOCH3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Wikipedia.org - Methyl_butyrate external link
Sigma Aldrich - 246093 external link
Packaging
5, 100, 500 mL in glass bottle
Sigma Aldrich - W269301 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 20 kg in comp drum
Sigma Aldrich - W269328 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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