Basic information
- Standard SMILES
CCC(C)C(=O)O- InChIKey
WLAMNBDJUVNPJU-UHFFFAOYSA-N- Molecular formula
- C5H10O2
- Average molar mass
- 102.13 g/mol
- Monoisotopic mass
- 102.06807956
Names & identifiers
- Preferred name
- 2-Methylbutanoic Acid
- IUPAC
- 2-methylbutanoic acid
- English name
- Methylbutyric acid
- Molecular formula
- C5H10O2
- Molecular weight
- 102.13
Names & synonyms
2-Methylbutanoic acid116-53-02-METHYLBUTYRIC ACIDDL-2-Methylbutyric acidButanoic acid, 2-methyl-Ethylmethylacetic acidMethylethylacetic acid2-Methybutyric acidalpha-Methylbutyric acidFEMA No. 2695DTXSID5021621PX7ZNN5GXK
Show more names
FEMA 2695MethylbutyricAciCARBOXYLIC ACID C5RARECHEM AL BO 0094DL-2-METHYBUTYRICACIDMETHYLETHYL ACETIC ACIDEthylmethyl-laceticacid
NSC-7304DTXCID301621CHEBI:37070RefChem:910087204-145-2209-982-7Methylbutyric acid2-Methyl butyric acid
Database identifiers
- CAS
116-53-0、151687-96-6、600-07-7、9007-16-3- PubChem CID
- 8314
- DTXSID
DTXSID5021621- ChEMBL
CHEMBL1160012- ChEBI
CHEBI:37070- UNII
- PX7ZNN5GXK
- EC Number
- 204-145-2、209-982-7
- Nikkaji
- J2.000A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 68
Experimental & physicochemical properties
LogP1.18
Density0.932-0.936
Solubility
45 mg/mL at 20 °C
1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point
176.00 to 177.00 °C. @ 760.00 mm Hg
176 °C
Refractive Index1.404-1.408
Physical Description
Liquid
Solid
colourless to pale yellow liquid
Kovats Retention Index
839；842；838；866；890；890；818；818；815；869.5；818；830；819；861；818；846；813；842；829；896
886.2；850；878；846；867；875；873；878；879；846；870；876；868；857；876；854；846；858；872；838
1682；1657；1660；1648；1660；1687；1693；1658；1683；1682；1671；1700；1706；1662；1703；1675；1657；1686；1655；1705
Collision Cross Section123.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5021621]
Physicochemical properties
- Melting point
- -70 °C · -70°C
- Boiling point
- 176 · 176-177 °C(lit.)
- Density
- 0.936 g/mL · 0.936 g/mL at 25 °C(lit.)
- vapor pressure
- 0.5 mm · 0.5 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.405(lit.)
- FEMA
- 2695 · 2695 | 2-METHYLBUTYRIC ACID
- Flash point
- 165 °F · 165 °F
- pka
- 4.8 · 4.8(at 25℃)
- CAS DataBase Reference
- 600 · 600-07-7(CAS DataBase Reference)
- NIST Chemistry Reference
- 2 · 2-Methylbutyric acid(600-07-7)
- EPA Substance Registry System
- 2 · Butanoic acid, 2-methyl-(600-07-7)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 312 · H312-H302-H290-H314-H318
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P234-P390-P404-P280-P305+P351+P338-P310-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
- Hazard Codes
- C
- Risk Statements
- 21 · 21/22-34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3265 · UN 3265 8/PG 3
- WGK Germany
- 1 · 1
- RTECS
- 7897000 · EK7897000
- F
- 13 · 13
- HazardClass
- 8 · 8
- PackingGroup
- III
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1864) of reports.
Danger
H302 (99.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (99.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (> 99.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (83.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1864 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 1864 reports by companies.；There are 19 notifications provided by 1863 of 1864 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 2-methyl-
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 24-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24166
2-Methylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Met. Corr. 1 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Corr. 1C (100%)；Eye Dam. 1 (100%)
Acute Tox. 4 (99.8%)；Acute Tox. 4 (99.8%)；Skin Corr. 1B (> 99.9%)；Eye Dam. 1 (83.6%)
Regulatory information
Regulatory Information
Chemical: Butanoic acid, 2-methyl-
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 24-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24166
2-Methylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- F
- 13
- wgk
- 1
- rtecs
- EK7897000
- ridadr
- UN 3265 8/PG 3
- risk_code
- 21/22-34
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H312-H302-H290-H314-H318
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P234-P390-P404-P280-P305+P351+P338-P310-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular；Membrane
Uses & manufacturing
U.S. Production2023: 1,000,000 - <8,500,000 lb；2022: 8,500,000 - <25,000,000 lb；2021: 1,000,000 - <8,500,000 lb；2020: 1,000,000 - <8,500,000 lb
Industry UsesSolvent；Fuel agents；Intermediate
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Agriculture, Forestry, Fishing and Hunting；Petroleum Lubricating Oil and Grease Manufacturing；All Other Basic Organic Chemical Manufacturing
Butanoic acid, 2-methyl-: ACTIVE
Applications
UsesMethylbutyric acid can be used as an organic synthesis intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers27 total
山西锦洋药用辅料有限公司18234787927
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Protheragen-ING+86-15618352007 · [email protected]
河北茹麒科技有限公司176-03256889 17603256889 · [email protected]
桦特昇生物科技（武汉）有限公司027-59207879 1972026995 18140587686 · [email protected]
湖北赛恩斯化工有限公司15994282563 15994282563 · [email protected]
海南瀚海致远生物科技有限公司18171012772 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
武汉福鑫化工有限公司+86-2759207851; +86-18007136271 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
湖北世腾化工科技有限公司19086915685 18971850150 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
杭州凡达化工有限公司008657128800458 · [email protected]
武汉浩荣生物科技有限公司18186132299 18186132299 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Hebei Lihe Biotechnology Co.,ltd86-311-80292533 13315122300 · [email protected]
山东天铭生物科技发展有限责任公司400-9019001 400-901-9001
黄石荆晟生物科技有限公司17771199833; 17771199833 · [email protected]
AFINE CHEMICALS LIMITED+86-571-85134551 +86-18958018566 · [email protected]
武汉克米克生物医药技术有限公司027-87747081 18186681184 · [email protected]
Wuhan Fortuna Chemical Co., Ltd+86-27-59207850 · [email protected]
Additional notes
DefinitionChEBI: 2-methylbutyric acid is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate.
Related reactions
26 records
Linked notes
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