Basic information
- CAS
624-45-3- Standard SMILES
COC(=O)CCC(C)=O- InChIKey
UAGJVSRUFNSIHR-UHFFFAOYSA-N- Molecular formula
- C6H10O3
- Average molar mass
- 130.14 g/mol
- Monoisotopic mass
- 130.06299418
Overview
Methyl levulinate is an oxo carboxylic acid.
Names & identifiers
- Preferred name
- Methyl levulinate
- IUPAC
- methyl 4-oxopentanoate
- English name
- Methyl levulinate
- Molecular formula
- C6H10O3
- Molecular weight
- 130.14
Names & synonyms
Methyl levulinate624-45-3Methyl 4-oxopentanoatePentanoic acid, 4-oxo-, methyl esterLevulinic acid, methyl esterNSC-248743Q95S830W6FEMA NO. 4478DTXSID80211455methyl-4-oxovaleratemethyl-4-oxopentanoateRefChem:817830
Show more names
Levulinate4-OXOVALERIC ACID METHYL ESTERMethyl levulateMethyl levuliteMETHYL LEVUINATEMethylLevulinate>
DTXCID80133946METHYL BETA-ACETYLPROPIONATE210-846-4methyllevulinateLevulinic Acid Methyl EsterMethyl 4-oxovalerateMFCD000174994-oxo-pentanoic acid methyl ester
Database identifiers
- CAS
624-45-3- PubChem CID
- 69354
- DTXSID
DTXSID80211455- ChEBI
CHEBI:173521- UNII
- 3Q95S830W6
- EC Number
- 210-846-4
- Nikkaji
- J45.094D
Properties
Computed structural properties
- XLogP
- -0.1
- 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 PropertiesBoiling point
LogP
-0.130
-0.13
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.049-1.055 (20 °C)
Solubility
Sparingly soluble in water
Soluble (in ethanol)
Boiling Point
196.00 °C. @ 760.00 mm Hg
194-196 °C
Refractive Index1.419-1.425
Physical DescriptionClear colourless liquid; Mild carmellic aroma
Physicochemical properties
- Melting point
- 237 °C · 237 °C
- Boiling point
- 193 · 193-195 °C (lit.)
- Density
- 1.051 g/mL · 1.051 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.422
- FEMA
- 4478 · 4478 | METHYL LEVULINATE
- Flash point
- 72 °C · 72°C
- storage temp.
- Refrigerator
- solubility
- It is soluble in ethanol, ether, acetone and benzene.
- form
- Liquid
- Specific Gravity
- 1.05 · 1.05
- color
- Clear Colourless
- Odor
- caramellic
- Odor Type
- caramellic
- JECFA Number
- 1970 · 1970
- BRN
- 1754008 · 1754008
- InChI
- 1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3
- InChIKey
- UAGJVSRUFNSIHR-UHFFFAOYSA-N
- SMILES
- COC(=O)CCC(C)=O
- LogP
- -0.13 · -0.13
- Surface tension
- 36 mN/m · 36mN/m at 293.15K
- CAS DataBase Reference
- 624 · 624-45-3(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- METHYL LEVULINATE
- FDA UNII
- 3 Q95S830W6 · 3Q95S830W6
- NIST Chemistry Reference
- 4 · Pentanoic acid, 4-oxo-, methyl ester(624-45-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Safety Statements
- 23 · 23-24/25
- WGK Germany
- 3 · 3
- HS Code
- 29183000 · 29183000
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 96.8% (90 of 93) of all reports.
Not Classified
Aggregated GHS information provided per 93 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, 4-oxo-, methyl ester
Pentanoic acid, 4-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29183000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P403+P235-P501a
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
UsesMethyl levulinate is mainly used as raw material on perfume.
General DescriptionMethyl levulinate can be synthesized from glucose in the presence of a few drops of dilute sulfuric acid in methanol.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
山东前元高分子材料有限公司18678041314 18765609661 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
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Syntechem Co.,Ltd[email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
石家庄斯迪亚诺精细化工有限公司0311-89250318 13582355795 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
潍坊市前进精细化工有限公司18753684562 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]
石家庄斯迪亚诺精细化工有限公司0311-89250318 031166536426 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海西格生物科技有限公司021-57810052 18930344717 · [email protected]
南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
成都华纯科技有限公司400-1166-196 15982826727 · [email protected]
Additional notes
DefinitionChEBI: Methyl levulinate is an oxo carboxylic acid.
Related reactions
35 records
Compound notes
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