Basic information
- CAS
40348-72-9- Standard SMILES
COC(=O)C(O)CC(C)C- InChIKey
JOSNYUDSMPILKL-UHFFFAOYSA-N- Molecular formula
- C7H14O3
- Average molar mass
- 146.18 g/mol
- Monoisotopic mass
- 146.09429431
Overview
Methyl DL-Leucate is a fatty acid ester.
Names & identifiers
- Preferred name
- Methyl 2-hydroxy-4-methylpentanoate
- IUPAC
- methyl 2-hydroxy-4-methylpentanoate
- English name
- methyl 2-hydroxy-4-methylvalerate
- Molecular formula
- C7H14O3
- Molecular weight
- 146.18
Names & synonyms
Methyl 2-hydroxy-4-methylpentanoate40348-72-9Methyl 2-hydroxy-4-methylvalerateMethyl 2-hydroxyisocaproatePentanoic acid, 2-hydroxy-4-methyl-, methyl esterValeric acid, 2-hydroxy-4-methyl-, methyl esterFEMA No. 3706methyl 2-hydroxy-4-methyl valerateG89113PPP5EINECS 254-883-4DTXSID60865995METHYL 2-HYDROXY-4-METHYLPENTANOATE [FHFI]
Show more names
METHYL-2-HYDROXY-4-METHYLPENTANOATEMethyl DL-2-Hydroxy-4-Methylvalerate4-Methyl-2-hydroxypentanoic acid methyl estermethyl 2-hydroxy-4-methylvalerate, 10 mM in DMSOaromatic,volatile,inhibit,vinegar,methyl 2 hydroxy 4 methylvalerate,microbiota,dominant,methyl 2hydroxy4methylvalerate,Zhenjiang,Inhibitor
RefChem:814462DTXCID30814339(+-)-METHYL 2-HYDROXY-4-METHYLPENTANOATEMETHYL 2-HYDROXY-4-METHYLPENTANOATE-(+-)-254-883-4Methyl DL-LeucateMFCD166938322-hydroxy-4-methylpentanoic acid methyl ester
Database identifiers
- CAS
40348-72-9- PubChem CID
- 62908
- DTXSID
DTXSID60865995- ChEBI
CHEBI:169035- UNII
- G89113PPP5
- EC Number
- 254-883-4
- Nikkaji
- J127.946G
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 109
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.951-0.957
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water; soluble in fat
(in ethanol)
Boiling Point72 °C (10 mm Hg)
Refractive Index1.425-1.435
Physical Descriptioncolourless liquid with sweet, fruity, musty odour
Physicochemical properties
- Boiling point
- 80 · 80-82 °C(Press: 18-20 Torr)
- Density
- 1.002 · 1.002±0.06 g/cm3(Predicted)
- FEMA
- 3706 · 3706 | METHYL 2-HYDROXY-4-METHYLPENTANOATE
- FLAVIS Number
- 9.548 · 09.548 | Methyl 2-hydroxy-4-methylvalerate
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 13.07 · 13.07±0.20(Predicted)
- form
- Oil
- color
- Colourless
- Odor
- 100 % · at 100.00 %. sweet fruity musty
- Odor Type
- fruity
- JECFA Number
- 590 · 590
- LogP
- 0.69 · 0.69
- Substances Added to Food (formerly EAFUS)
- 2 · METHYL 2-HYDROXY-4-METHYLPENTANOATE
- FDA UNII
- 89113 PPP5 · G89113PPP5
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, 2-hydroxy-4-methyl-, methyl ester
Pentanoic acid, 2-hydroxy-4-methyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
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
DescriptionMethyl 2-hydroxy-4-methylpentanoate has a sweet, fruity, musty odor.
OccurrenceReported found in guanabana
Suppliers23 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
台州南峰药物研究所[email protected] 18616377689 · [email protected]
扬州瑞宏生物科技有限公司15380367604; 15380367604 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
BOC Sciences[email protected]
北京珐默兹医药科技有限公司15811073878 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海康恩博医药科技有限公司17510465506 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
ChemeGen 中国18818260767 · [email protected]
台州昌源化学科技有限公司15005869072 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
Additional notes
DefinitionChEBI: Methyl DL-Leucate is a fatty acid ester.
Related reactions
18 records
Compound notes
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