Basic information
- CAS
105-43-1- Standard SMILES
CCC(C)CC(=O)O- InChIKey
IGIDLTISMCAULB-UHFFFAOYSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Names & identifiers
- Preferred name
- 3-Methylpentanoic acid
- IUPAC
- 3-methylpentanoic acid
- English name
- DL-3-Methylvaleric acid
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
3-Methylvaleric acid105-43-13-METHYLPENTANOIC ACIDPentanoic acid, 3-methyl-3-methyl-pentanoic acid3-methyl valeric acidValeric acid, 3-methyl-beta-Methylvaleric acidButylacetic acid, sec-2-Methylbutane-1-carboxylic acidFEMA No. 343785FS4Y39LJ
Show more names
FEMA 3437FEMA NUMBER 34373-Methyl valerateTIMTEC-BB SBB008180β-MethylvalericacidSEC-BUTYLACETIC ACID
CHEBI:166883DTXSID20861716RefChem:94980DTXCID60810602203-297-7dl-3-methylvaleric acid3-Methyl-n-valeric acid(+/-)-3-Methylvaleric acid
Database identifiers
- CAS
105-43-1- PubChem CID
- 7755
- DTXSID
DTXSID20861716- ChEMBL
CHEMBL1789215- ChEBI
CHEBI:166883- UNII
- 85FS4Y39LJ
- EC Number
- 203-297-7
- Nikkaji
- J95.910C
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 78
Experimental & physicochemical properties
Density0.925-0.931 (20 °C/20 °C)
Solubility(in ethanol)
Boiling Point
196.00 to 198.00 °C. @ 760.00 mm Hg
197-198 °C
Refractive Index1.412-1.418
Physical Descriptionsour, herbaceous, slightly green odour
Kovats Retention Index
968.4；946；947；946；941；954；971.2
1762；1810；1780；1781.7；1783
Physicochemical properties
- Melting point
- -41 °C · -41 °C
- Boiling point
- 196 · 196-198 °C (lit.)
- Density
- 0.93 g/mL · 0.93 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.416(lit.)
- FEMA
- 3437 · 3437 | 3-METHYLPENTANOIC ACID
- FLAVIS Number
- 8.056 · 08.056 | 3-Methylvaleric acid
- Flash point
- 185 °F · 185 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1 · pK1:4.766 (25°C)
- form
- clear liquid
- Specific Gravity
- 0.93 · 0.930
- color
- Colorless to Almost colorless
- Odor
- 1 % · at 1.00 % in dipropylene glycol. animal sharp acidic cheesy green fruity sweaty
- Odor Type
- animal
- biological source
- synthetic
- Water Solubility
- insoluble
- JECFA Number
- 262 · 262
- BRN
- 1720696 · 1720696
- InChI
- 1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
- InChIKey
- IGIDLTISMCAULB-UHFFFAOYSA-N
- SMILES
- CCC(C)CC(O)=O
- LogP
- 1.66 · 1.66
- CAS DataBase Reference
- 105 · 105-43-1(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 3 · 3-METHYLPENTANOIC ACID
- FDA UNII
- 85 FS4Y39LJ · 85FS4Y39LJ
- NIST Chemistry Reference
- 3 · Pentanoic acid, 3-methyl-(105-43-1)
- EPA Substance Registry System
- 3 · Pentanoic acid, 3-methyl- (105-43-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- F
- 13 · 13
- Hazard Note
- Corrosive
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29159080 · 29159080
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.6% (24 of 1461) of reports.
Danger
H314 (98.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1461 reports by companies from 7 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 24 of 1461 reports by companies.；There are 6 notifications provided by 1437 of 1461 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: Pentanoic acid, 3-methyl-
3-Methylpentanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (98.4%)
Regulatory information
Regulatory Information
Chemical: Pentanoic acid, 3-methyl-
3-Methylpentanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- F
- 13
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29159080
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular；Membrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPentanoic acid, 3-methyl-: ACTIVE
Applications
Description3-Methylpentanoic has a sour, herbaceous, slightly green odor. This is synthesized from the diethylester of sec-butyl-malonic acid.
OccurrenceReported found in the oil from tobacco leaves (d-form), baked potato, parmesan, provolone and romano cheese, goat and sheep cheese, lamb fat, rum, cocoa, black tea and chempedak (Arthocarpus polyphema).
Uses3-Methylvaleric acid (3-Methylpentanoic acid) was used in the synthesis of 3-methyl-1-pentanol.
Preparation methods
PreparationFrom the diethylester of sec-butyl-malonic acid.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
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Additional notes
DefinitionChEBI: 3-methylvaleric acid is a methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 3. It has a role as a plant metabolite, an animal metabolite, a fungal metabolite and a flavouring agent. It is a methyl-branched fatty acid, a short-chain fatty acid, a branched-chain saturated fatty acid and a monocarboxylic acid. It is a conjugate acid of a 3-methylvalerate.
Related reactions
45 records
Compound notes
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