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503-74-2 molecular structure
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3-methylbutanoic acid

ChemBase ID: 3400
Molecular Formular: C5H10O2
Molecular Mass: 102.1317
Monoisotopic Mass: 102.06807956
SMILES and InChIs

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

Cite this record

CBID:3400 http://www.chembase.cn/molecule-3400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutanoic acid
IUPAC Traditional name
isovaleric acid
Synonyms
Isovaleric Acid
Isovaleric acid
3-Methylbutanoic acid
Delphinic acid
3-Methylbutyric acid
Isopentanoic acid
ISOPROPYLACETIC ACID
Isovaleric acid
3-Methylbutanoic acid
3-甲基丁酸
异丙基乙酸
异戊酸
CAS Number
503-74-2
EC Number
207-975-3
MDL Number
MFCD00002726
Beilstein Number
1098522
Merck Index
145231
PubChem SID
46506297
24901466
160966840
24901467
24881751
24847909
PubChem CID
10430
CHEBI ID
28484
CHEMBL
568737
Chemspider ID
10001
DrugBank ID
DB03750
FEMA ID
3102
KEGG ID
C08262
Unique Ingredient Identifier
1BR7X184L5
Wikipedia Title
3-Methylbutanoic_acid
Council of Europe Number
8
Flavis Number
8.008

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 5.010233  H Acceptors
H Donor LogD (pH = 5.5) 0.5975954 
LogD (pH = 7.4) -1.152361  Log P 1.2087779 
Molar Refractivity 26.4202 cm3 Polarizability 10.47515 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.26  LOG S -0.2 
Solubility (Water) 6.49e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-29 °C(lit.) expand Show data source
-29°C expand Show data source
-33°C expand Show data source
-37 °C (-34.6 °F) expand Show data source
Boiling Point
175-177 °C (347-351 °F) expand Show data source
175-177 °C(lit.) expand Show data source
175–177 °C expand Show data source
175-177°C expand Show data source
Flash Point
165.2 °F expand Show data source
70.5°C expand Show data source
70°C(158°F) expand Show data source
74 °C expand Show data source
Auto Ignition Point
416 °C (781 °F) expand Show data source
824 °F expand Show data source
Density
0.925 g/cm3 expand Show data source
0.925 g/mL at 20 °C(lit.) expand Show data source
0.931 at 20 °C (water = 1) expand Show data source
0.937 expand Show data source
Refractive Index
1.4030 expand Show data source
n20/D 1.403 expand Show data source
n20/D 1.403(lit.) expand Show data source
Vapor Pressure
0.38 mmHg ( 20 °C) expand Show data source
Low, 1 mm Hg (.13 kPa) at 34 °C expand Show data source
Vapor Density
3.52 (air = 1) expand Show data source
Organoleptic
cheese; animal expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Toxic/Corroive expand Show data source
RTECS
NY1400000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1760 expand Show data source
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
2 expand Show data source
II expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
34 expand Show data source
R:22-27-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
S:26-28-29-36/37/39-45 expand Show data source
EU Classification
C9 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-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 2 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
FDA 21 CFR (173.315) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.5% (GC) expand Show data source
≥99% expand Show data source
95+% expand Show data source
98% expand Show data source
99% 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
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(CH3)2CHCH2COOH expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212177 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02155132 external link
(3-Methylbutanoic acid) Purity: 99% 1 ml = approx. 0.93 g
DrugBank - DB03750 external link
Drug information: experimental
Sigma Aldrich - W310204 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 20 kg in comp drum
Sigma Aldrich - W310212 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle
5 kg in comp drum
Sigma Aldrich - 129542 external link
Packaging
100, 500 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 129542.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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