Basic information
- CAS
106-73-0- Standard SMILES
CCCCCCC(=O)OC- InChIKey
XNCNNDVCAUWAIT-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
Methyl heptanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Methyl heptanoate
- IUPAC
- methyl heptanoate
- English name
- Methyl heptanoate
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
METHYL HEPTANOATE106-73-0Methyl enanthateHeptanoic acid methyl esterHeptanoic acid, methyl esterMethyl n-heptylateMethyl heptoateMethyl oenanthylateMethyl heptylateMethyl n-heptanoateEnanthic Acid Methyl EsterFEMA No. 2705
Show more names
FEMA 2705MethyloenanthateHEPTANOIC METHYLmethyln-heptylatemethyloenanthylate
MFCD00009537Heptanoic acid-methyl esterMethyl ester of heptanoic acidMethyl Heptanoate(Heptanoic Acid Methyl Ester)1J543V5703Methyl heptylate (natural)Enanthic acid methylEINECS 203-428-8
Database identifiers
- CAS
106-73-0- PubChem CID
- 7826
- DTXSID
DTXSID3059345- ChEBI
CHEBI:88620- UNII
- 1J543V5703
- EC Number
- 203-428-8
- Nikkaji
- J388C
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 89.3
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Methyl heptanoate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.87115 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in organic solvents
(in ethanol)
Boiling Point
174.00 °C. @ 760.00 mm Hg
173.8 °C
Melting Point-55.8 °C
Vapor Pressure1.56 [mmHg]
Refractive Index1.4114-1.41334
Physicochemical properties
- Melting point
- -56 °C · -56°C
- Boiling point
- 172 · 172-173 °C(lit.)
- Density
- 0.87 g/mL · 0.87 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.411(lit.)
- FEMA
- 2705 · 2705 | METHYL HEPTANOATE
- FLAVIS Number
- 9.096 · 09.096 | Methyl heptanoate
- Flash point
- 127 °F · 127 °F
- storage temp.
- room temp
- solubility
- Chloroform: soluble; Ethanol: soluble; Ethyl ether: soluble
- form
- Liquid
- color
- Colorless to Light yellow
- Odor
- 100 % · at 100.00 %. sweet fruit green orris waxy floral berry
- Odor Type
- fruity
- biological source
- synthetic
- Specific Heat Capacity
- 1.98 J/ · Cp(liquid): 1.98 J/(g·K), at 25℃
- JECFA Number
- 167 · 167
- BRN
- 1747147 · 1747147
- Henry's Law Constant
- 1.8 · 1.8×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
- Dielectric constant
- 4.36 · 4.3600000000000003
- Major Application
- cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
- InChIKey
- XNCNNDVCAUWAIT-UHFFFAOYSA-N
- SMILES
- CCCCCCC(=O)OC
- LogP
- 2.83 · 2.83
- CAS DataBase Reference
- 106 · 106-73-0(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- METHYL HEPTANOATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 J543V5703 · 1J543V5703
- NIST Chemistry Reference
- Heptanoic acid, methyl ester(106-73-0)
- EPA Substance Registry System
- Methyl heptanoate (106-73-0)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 210 · P210-P370+P378
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 16 · 16-26-36
- RIDADR
- 3272 · UN 3272 3/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 2297500 · MJ2297500
- TSCA
- TSCA listed
- HS Code
- 2915 · 2915 90 70
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- Toxicity
- 50 orally · LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1450) of reports.
Warning
H226 (11.2%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1450 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Heptanoic acid, methyl ester
Heptanoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptanoic acid, methyl ester: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (11.2%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MJ2297500
- ridadr
- UN 3272 3/PG 3
- hs_code
- 2915 90 70
- Toxicity
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi
- safety_code
- 16-26-36
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P370+P378
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationHeptanoic acid, methyl ester: ACTIVE
Applications
DescriptionMethyl heptanoate has a strong, almost fruity, orris-like odor with a currant-like flavor. Methyl heptanoate may be prepared by treating heptanoic acid with methyl alcohol in the presence of HCL or H2SO4.
OccurrenceReported found in cranberry, papaya, pineapple, blackberry, strawberry, peas, pepper, Parmesan cheese, hop oil, white wine, olive, starfruit, malt, Bourbon vanilla, mountain papaya, endive, nectarine, lanb’s lettuce, mussel, spineless monkey orange and rooibus tea (Aspalathus linearis)
UsesHeptanoic Acid Methyl Ester is an aroma and flavor constituent in MD2 pineapple variety (Ananas comosus [L.] Merr.)
UsesMethyl heptanoate may be used as an external standard for the extraction and quantification of aroma compounds in stratch matrices using gas chromatography technique.
General DescriptionMethyl heptanoate has been identified in pineapple, Hardy kiwifruit and salak fruit.
Preparation methods
PreparationBy treating heptanoic acid with methyl alcohol in the presence of HCl or H2SO4
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: Methyl heptanoate is a fatty acid ester.
Related reactions
12 records
Compound notes
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