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116-53-0 molecular structure
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2-methylbutanoic acid

ChemBase ID: 104327
Molecular Formular: C5H10O2
Molecular Mass: 102.1317
Monoisotopic Mass: 102.06807956
SMILES and InChIs

SMILES:
CCC(C)C(=O)O
Canonical SMILES:
CC(C(=O)O)CC
InChI:
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKey:
WLAMNBDJUVNPJU-UHFFFAOYSA-N

Cite this record

CBID:104327 http://www.chembase.cn/molecule-104327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbutanoic acid
IUPAC Traditional name
(+/-)-2-methylbutyric acid
(+-)-2-methylbutyrate
Synonyms
(S)-(+)-2-METHYLBUTYRIC ACID
2-Methylbutyric acid
2-Methylbutanoic acid
(±)-2-Methylbutyric acid
DL-α-METHYL-N-BUTYRIC ACID
2-甲基丁酸
(±)-2-甲基丁酸
CAS Number
116-53-0
600-07-7
1730-91-2
EC Number
204-145-2
MDL Number
MFCD00002669
Beilstein Number
1720486
PubChem SID
162091066
24901263
24901262
24851578
24884519
PubChem CID
8314
FEMA ID
2695
Council of Europe Number
2002
2002c
Flavis Number
8.046

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9691944  H Acceptors
H Donor LogD (pH = 5.5) 0.8222481 
LogD (pH = 7.4) -0.9343738  Log P 1.464745 
Molar Refractivity 26.4461 cm3 Polarizability 10.47515 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
175-176°C expand Show data source
176-177 °C(lit.) expand Show data source
Flash Point
165.2 °F expand Show data source
73°C(163°F) expand Show data source
74 °C expand Show data source
Density
0.936 g/mL at 25 °C(lit.) expand Show data source
0.937 expand Show data source
Refractive Index
1.4055 expand Show data source
n20/D 1.405 expand Show data source
n20/D 1.405(lit.) expand Show data source
Vapor Pressure
0.5 mmHg ( 20 °C) expand Show data source
Organoleptic
apple; apricot; berry; cheese; chocolate; creamy; grape; fruity; peach; pineapple; sour; strawberry; woody; wine-like expand Show data source
apple; apricot; cheese; chocolate; grape; fruity; pineapple; sour; strawberry; woody; wine-like expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
EK7897000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
3265 expand Show data source
UN3265 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
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
21/22-34 expand Show data source
R:34 expand Show data source
Safety Statements
20-23-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314-H318-H227 expand Show data source
H302 + H312-H314 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 3 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
≥98.0% (GC) expand Show data source
98% expand Show data source
Grade
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
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C2H5CH(CH3)CO2H expand Show data source
CH3CH2CH(CH3)COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201451 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 193070 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. 193070.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Sigma Aldrich - W269514 external link
Biochem/physiol Actions
Taste at 10 ppm
General description
Natural Occurrence: Apple, apricot, cider, cocoa, cranberry, grape, grape brandy, oriental tobacco, strawberry, vinegar, whiskey.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum
Sigma Aldrich - W269506 external link
Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Apple, apricot, cider, cocoa, cranberry, grape, grape brandy, oriental tobacco, strawberry, vinegar and whiskey.
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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