Completing data — usually done within a minute
Basic information
- Standard SMILES
CCCCC(C)CCC(=O)O- InChIKey
LEGGANXCVQPIAI-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.241 g/mol
- Monoisotopic mass
- 158.13067982
Names & identifiers
- Preferred name
- Octanoic acid, 4-methyl-
- IUPAC
- 4-Methyloctanoic acid
- English name
- 4-Methyloctanoic acid
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
Database identifiers
- CAS
54947-74-9- PubChem CID
- 62089
- DTXSID
DTXSID70866453- ChEBI
CHEBI:179879- UNII
- 5545264N9R
- EC Number
- 259-404-2
- Nikkaji
- J267.356H
Properties
Physicochemical properties
- Melting point
- -29.5 °C · -29.5°C (estimate)
- Boiling point
- 149 °C22 · 149 °C22 mm Hg(lit.)
- Density
- 0.91 g/mL · 0.91 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.433(lit.)
- FEMA
- 3575 · 3575 | 4-METHYLOCTANOIC ACID
- FLAVIS Number
- 8.063 · 08.063 | 4-Methyloctanoic acid
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), DMSO (Sparingly), Ethyl Acetate (Slightly)
- pka
- 4.78 · 4.78±0.10(Predicted)
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Odor
- 10 % · at 10.00 % in propylene glycol. fatty waxy musty plastic dairy creamy milk
- Odor Type
- fatty
- biological source
- synthetic
- JECFA Number
- 271 · 271
- BRN
- 1755426 · 1755426
- Major Application
- flavors and fragrances
- InChI
- 1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
- InChIKey
- LEGGANXCVQPIAI-UHFFFAOYSA-N
- SMILES
- CCCCC(C)CCC(O)=O
- LogP
- 3.25 · 3.25
- CAS DataBase Reference
- 54947 · 54947-74-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 4 · 4-METHYLOCTANOIC ACID
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5545264 N9R · 5545264N9R
- NIST Chemistry Reference
- 4 · 4-Methyloctanoic acid(54947-74-9)
- EPA Substance Registry System
- 4 · 4-Methyloctanoic acid (54947-74-9)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- 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,Xi,Xn
- Risk Statements
- 34 · 34-36/37/38-21/22
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3265 · UN 3265 8/PG 3
- WGK Germany
- 1 · 1
- TSCA
- TSCA listed
- HS Code
- 2915 · 2915 90 70
- HazardClass
- 8 · 8
- PackingGroup
- III
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1B
Safety & regulation
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 3
- hs_code
- 2915 90 70
- risk_code
- 34-36/37/38-21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi,Xn
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Applications
Description4-Methyloctanoic acid, also known as Hircinoic Acid, presents as a colorless to pale-yellow oil. It is slightly soluble in chloroform, DMSO and ethyl acetate. Store in a tightly closed container in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. This substance is stable under recommended storage conditions. 4-Methyloctanoic Acid is incompatible with strong oxidizing agents as well as strong bases. This chemical causes severe skin burns and eye damage.
OccurrenceReported found in cooked mutton fat, raw and cooked mutton, lamb, and blue, cheddar, parmesan, provolone and romano cheeses
UsesHircinoic Acid, can be used as flavors and fragrance additive. It is also a building block use din sythesis of various chemical compounds such as, rac-Mono-(4-methyloctanyl)-phthalate (M566530).
General Description4-Methyloctanoic acid is a branched fatty acid commonly used in the flavor and fragrance industries. This compound gives sweaty and goaty flavors to the mutton meat and goat′s milk cheese, respectively.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Additional notes
DefinitionChEBI: 4-methyl-octanoic acid is a medium-chain fatty acid.
Related reactions
Linked notes
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