Basic information
- CAS
1188-02-9- Standard SMILES
CCCCCC(C)C(=O)O- InChIKey
NKBWMBRPILTCRD-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
2-Methylheptanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 2-Methylheptanoic acid
- IUPAC
- 2-methylheptanoic acid
- English name
- 2-Methylheptanoic acid
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
2-METHYLHEPTANOIC ACID2-Methylenanthic acidHeptanoic acid, 2-methyl-alpha-Methylheptanoic acidFEMA No. 270642C9131FOZUNII-42C9131FOZEINECS 214-704-22-METHYLHEPTANOIC ACID [FHFI]DTXSID20862581.ALPHA.-METHYLHEPTANOIC ACIDRefChem:88329
Show more names
FEMA 2706FEMA NUMBER 27062-methyl-heptanoicacia-Methylheptanoic acidMethyl Heptanoic Acid(2S)-2-methylheptanoate2-MethylheptanoicAcid>
DTXCID30811323(+-)-2-METHYLHEPTANOIC ACID214-704-2NKBWMBRPILTCRD-UHFFFAOYSA-N1188-02-9Methylamylacetic acid2-methyl-heptanoic acidheptane-2-carboxylic acid
Database identifiers
- CAS
1188-02-9- PubChem CID
- 14475
- DTXSID
DTXSID20862581- ChEMBL
CHEMBL1789306- ChEBI
CHEBI:179946- UNII
- 42C9131FOZ
- EC Number
- 214-704-2
- Nikkaji
- J203.450F
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 99.4
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.899-0.905
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
Very slightly soluble in water; soluble in oils
soluble (in ethanol)
Boiling Point
140.00 °C. @ 30.00 mm Hg
121-122 °C (13 mm Hg)
Melting Point15.00 °C. @ 760.00 mm Hg
Refractive Index1.420-1.427
Physical Descriptioncolourless oily liquid, solidifies in the cold to colourless or white scaly crystals; fatty, sour, rancid-like aroma
Physicochemical properties
- Boiling point
- 140 °C/30 · 140 °C/30 mmHg (lit.)
- Density
- 0.906 g/mL · 0.906 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.425(lit.)
- FEMA
- 2706 · 2706 | 2-METHYLHEPTANOIC ACID
- FLAVIS Number
- 8.047 · 08.047 | 2-Methylheptanoic acid
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- pka
- 4.82 · 4.82±0.21(Predicted)
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- 1 % · at 1.00 % in propylene glycol. waxy green cheese sweaty butter milk
- Odor Type
- waxy
- biological source
- synthetic
- JECFA Number
- 1212 · 1212
- Major Application
- flavors and fragrances
- InChI
- 1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
- InChIKey
- NKBWMBRPILTCRD-UHFFFAOYSA-N
- SMILES
- CCCCCC(C)C(O)=O
- LogP
- 2.72 · 2.72
- CAS DataBase Reference
- 1188 · 1188-02-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-METHYLHEPTANOIC ACID
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 42 C9131FOZ · 42C9131FOZ
- EPA Substance Registry System
- 2 · Heptanoic acid, 2-methyl- (1188-02-9)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 37 · 37/38-41
- Safety Statements
- 26 · 26-39-24/25
- RIDADR
- 3265 · UN 3265 8/PG III
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 2915 · 2915 90 70
- HazardClass
- 8 · 8
- PackingGroup
- III
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 5.4% (79 of 1450) of reports.
Warning
H315 (94.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1450 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Heptanoic acid, 2-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Heptanoic acid, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptanoic acid, 2-methyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (94.4%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG III
- hs_code
- 2915 90 70
- risk_code
- 37/38-41
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-39-24/25
- hazard_class
- 8
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationHeptanoic acid, 2-methyl-: ACTIVE
Applications
Uses2-Methylheptanoic Acid is used as a reagent in the synthesis of novel isoniazid derivatives with potent antitubercular activity.
Description2-Methylheptanoic acid has a fatty, sour odor (rancid-like) with a sour, fruity, and nut-like flavor. May be synthesized by decarboxylation of methylamyl malonic acid; two optically active isomers and an optically inactive form can be prepared.
OccurrenceReported found in lamb, mutton and tea
Uses2-Methylheptanoic Acid is used as a reagent in the synthesis of novel isoniazid derivatives with potent antitubercular activity.
General Description2-Methylheptanoic acid has been identified in honey.
Preparation methods
PreparationBy decarboxylation of methylamyl malonic acid; two optically active isomers and an optically inactive form can be prepared
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Additional notes
DefinitionChEBI: 2-Methylheptanoic acid is a medium-chain fatty acid.
Related reactions
5 records
Compound notes
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