2-Methyl-3-heptanone
Basic information
- CAS
13019-20-0- Standard SMILES
CCCCC(=O)C(C)C- InChIKey
XYYMFUCZDNNGFS-UHFFFAOYSA-N- Molecular formula
- C8H16O
- Average molar mass
- 128.21 g/mol
- Monoisotopic mass
- 128.12011513
Overview
2-Methyl-3-heptanone is a ketone.
Names & identifiers
- Preferred name
- 2-Methyl-3-heptanone
- IUPAC
- 2-methylheptan-3-one
- English name
- 2-Methyl-3-heptanone
- Molecular formula
- C8H16O
- Molecular weight
- 128.21
Names & synonyms
2-METHYL-3-HEPTANONE2-Methylheptan-3-one3-Heptanone, 2-methyl-Butyl isopropyl ketone2-Methylheptanone-(3)UNII-CH4JHS76WYCH4JHS76WYEINECS 235-877-0NSC 21978NSC-21978DTXSID3073395FEMA NO. 4000
Show more names
2-methyl-heptan-3-oneMethylheptanone3-Heptanone,2-methyl-FEMA 4000Linezolid Impurity 1552-Methyl-3-heptanone>
XYYMFUCZDNNGFS-UHFFFAOYSA-2-METHYLBUTYL ISOPROPYL KETONE2-METHYLHEPTAN-3-ONE [FHFI]RefChem:88084DTXCID60339563-Heptanone, 2-methyl-(8CI)3-Heptanone, 2-methyl-(8CI)(9CI)2371-19-9
Database identifiers
- CAS
13019-20-0- PubChem CID
- 25611
- DTXSID
DTXSID3073395- ChEBI
CHEBI:195851- UNII
- CH4JHS76WY
- EC Number
- 235-877-0
- Nikkaji
- J133.675D
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 84.6
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.811-0.821
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in fats
Miscible at room temperature (in ethanol)
Boiling Point158-160 °C
Refractive Index1.408-1.413
Physical DescriptionColourless to pale yellow liquid
Physicochemical properties
- Melting point
- -32.24 °C · -32.24°C (estimate)
- Boiling point
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Methylheptan-3-one: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1224 3/PG 3
- hs_code
- 29141900
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 16-26-36/37/39
- hazard_class
- 3.2
- Storage Class
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceReportedly present in Muscadine grapes (Vitis rotundifolia), cooked chicken and wine (white and rose).
Uses2-Methyl-3-heptanone was used as an internal standard in dynamic headspace sampling, direct solvent extraction and vacuum simultaneous steam distillation–solvent extraction for sample preparation in volatile compound analysis in Thai soy sauce. It was used as an internal standard in the identification of volatile flavor compounds of stored nonfat dry milk using gas chromatography-olfactometry and aroma extract dilution analysis.
General Description2-Methyl-3-heptanone is a colorless to light yellow liquid. It is one of the trace taste- and odor-causing organic compounds present in natural water.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
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Compound notes
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