Basic information
- CAS
30414-53-0- Standard SMILES
CCC(=O)CC(=O)OC- InChIKey
XJMIXEAZMCTAGH-UHFFFAOYSA-N- Molecular formula
- C6H10O3
- Average molar mass
- 130.14 g/mol
- Monoisotopic mass
- 130.06299418
Names & identifiers
- Preferred name
- Methyl 3-oxovalerate
- IUPAC
- methyl 3-oxopentanoate
- English name
- Methyl 3-oxovalerate
- Molecular formula
- C6H10O3
- Molecular weight
- 130.14
Names & synonyms
Methyl 3-oxovalerateMethyl 3-oxopentanoate30414-53-0Pentanoic acid, 3-oxo-, methyl ester3-Oxovaleric Acid Methyl EsterMethyl 3-oxo-n-valerate3-oxopentanoic acid methyl esterValeric acid, 3-oxo-, methyl esterY9CQ6VT8U5XJMIXEAZMCTAGH-UHFFFAOYSA-EINECS 250-184-3EC 250-184-3
Show more names
MOPPEM3-oxohexanoateMethyl 3-oxopentanoate, Methyl propionylacetate3-oxovaLMethyl 3-oxovaler
DTXSID40184499RefChem:157530DTXCID00106990250-184-3InChI=1/C6H10O3/c1-3-5(7)4-6(8)9-2/h3-4H2,1-2H3XJMIXEAZMCTAGH-UHFFFAOYSA-NMethyl propionylacetateMFCD00011705
Database identifiers
- CAS
30414-53-0- PubChem CID
- 121699
- DTXSID
DTXSID40184499- UNII
- Y9CQ6VT8U5
- EC Number
- 250-184-3
- Nikkaji
- J100.413A
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 117
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- -35 °C · -35 °C
- Boiling point
- 73 · 73-74 °C5 mm Hg(lit.)
- Density
- 1.037 g/mL · 1.037 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.422(lit.)
- Flash point
- 71 °C · 71 °C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Chloroform
- pka
- 10.56 · 10.56±0.46(Predicted)
- form
- Liquid
- Specific Gravity
- 1.05 · 1.05
- color
- Clear colorless to slightly yellow
- Water Solubility
- SLIGHTLY SOLUBLE
- BRN
- 1753684 · 1753684
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (4 of 8) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, 3-oxo-, methyl ester
Status: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/5844
Pentanoic acid, 3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- wgk
- 3
- hs_code
- 29183000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- F,Xi
- hazard_note
- Flammable
- safety_code
- 24/25-36-26
- hazard_class
- IRRITANT
- Hazard statements
- H227
- REACH Registrations
- Active
- Precautionary statements
Chemistry & industry
Applications
UsesMethyl Propionylacetate is used in the synthesis of anti-Perol stereospecific reductases that can be used in the asymmettric and environmentally friendly reduction of ketones.
UsesMethyl 3-oxovalerate is used in the synthesis of anti-Perol stereospecific reductases that can be used in the asymmettric and environmentally friendly reduction of ketones.
Upstream & downstream products
Upstream raw materials
Related reactions
196 records
Compound notes
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