Basic information
- Standard SMILES
CCCCOC(=O)CCC(C)=O- InChIKey
ISBWNEKJSSLXOD-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Names & identifiers
- Preferred name
- Butyl levulinate
- IUPAC
- butyl 4-oxopentanoate
- English name
- Butyl levulinate
- Molecular formula
- C9H16O3
- Molecular weight
- 172.22
Names & synonyms
Butyl levulinateButyl 4-oxopentanoate2052-15-5n-Butyl levulinatePentanoic acid, 4-oxo-, butyl esterButyl laevulinaten-Butyl laevulinateLEVULINIC ACID, BUTYL ESTERButyl 4-ketovalerateButyl acetylpropionate4-Ketopentanoic acid butyl esterFEMA No. 2207
Show more names
NBLFEMA 2207FEMA 22073Butyl levuliteBUTYLLAEVULATEButyl LevuhnateButyl leulinatebutyllaevulinate
NSC 78451DTXSID3038800EINECS 218-143-4UNII-OI56208RTBLevulinic acid n-butyl esterBRN 1768453OI56208RTBAI3-00518
Database identifiers
- CAS
2052-15-5- PubChem CID
- 16331
- DTXSID
DTXSID3038800- ChEMBL
CHEMBL3188634- ChEBI
CHEBI:171935- UNII
- OI56208RTB
- EC Number
- 218-143-4
- Nikkaji
- J95.002E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 152
Experimental & physicochemical properties
Density
0.967-0.977
0.9735 @ 20°C
Solubility
slightly soluble in water; soluble in oil and alcohol
(in ethanol)
Boiling Point
106.00 to 108.00 °C. @ 5.50 mm Hg
238 °C
237.5 °C @760 [mm Hg]
Refractive Index1.423-1.433
Physical Descriptioncolourless or straw-colored liquid; sweet and slightly pungent caramellic odour with fruity undertones; mild sweet caramellic-herbaceous taste; bitter taste
Kovats Retention Index
1225
1760
Physicochemical properties
- Boiling point
- 106 · 106-108 °C5.5 mm Hg(lit.)
- Density
- 0.974 g/mL · 0.974 g/mL at 25 °C(lit.)
- vapor pressure
- 5 Pa · 5Pa at 25℃
- FEMA
- 2207 · 2207 | BUTYL LEVULINATE
- refractive index
- 20 · n20/D 1.427(lit.)
- FLAVIS Number
- 9.436 · 09.436 | Butyl 4-oxovalerate
- Flash point
- 197 °F · 197 °F
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- color
- Colorless to Almost colorless
- Specific Gravity
- 0.974 · 0.974
- Odor
- 100 % · at 100.00 %. fruity herbal waxy caramel savory
- Odor Type
- herbal
- biological source
- synthetic
- Water Solubility
- Slightly soluble in water.
- JECFA Number
- 608 · 608
- Cosmetics Ingredients Functions
- SOLVENTSKIN CONDITIONING - EMOLLIENTPERFUMING
- InChI
- 1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
- InChIKey
- ISBWNEKJSSLXOD-UHFFFAOYSA-N
- SMILES
- CCCCOC(=O)CCC(C)=O
- LogP
- 1.435 at · 1.435 at 20℃
- Surface tension
- 31.37 mN/m · 31.37mN/m at 293.15K
- Substances Added to Food (formerly EAFUS)
- BUTYL LEVULINATE
- FDA 21 CFR
- 172.515 · 172.515
- CAS DataBase Reference
- 2052 · 2052-15-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 56208 RTB · OI56208RTB
- NIST Chemistry Reference
- 4 · Pentanoic acid, 4-oxo-, butyl ester(2052-15-5)
- EPA Substance Registry System
- Butyl levulinate (2052-15-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xi
- Safety Statements
- 24 · 24/25
- WGK Germany
- 2 · 2
- RTECS
- 1695000 · OI1695000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29183000 · 29183000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 72.8% (91 of 125) of all reports.
Warning
H315 (27.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (27.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 125 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 91 of 125 reports by companies.；There is 1 notification provided by 34 of 125 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, 4-oxo-, butyl ester
Pentanoic acid, 4-oxo-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanoic acid, 4-oxo-, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16413
Pentanoic acid, 4-oxo-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
EPA Safer ChemicalChemical: Butyl levulinate； Green half-circle - The chemical is expected to be of low concern based on experimental and modeled data. Additional data would strengthen EPA's confidence in the chemical's safer status.
Hazard Classes and CategoriesSkin Irrit. 2 (27.2%)；Eye Irrit. 2 (27.2%)
Safety & protection
Protective Action Criteria (PAC)
15 [mg/m3]
170 [mg/m3]
990 [mg/m3]
Regulatory information
Regulatory Information
Chemical: Pentanoic acid, 4-oxo-, butyl ester
Pentanoic acid, 4-oxo-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanoic acid, 4-oxo-, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16413
Pentanoic acid, 4-oxo-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- OI1695000
- hs_code
- 29183000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
U.S. Production2023: <50,000 lb；2022: <50,000 lb；2021: 50,000 - <250,000 lb；2020: <50,000 lb
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPentanoic acid, 4-oxo-, butyl ester: ACTIVE
Applications
UsesButyl 4-Oxopentanoate is used in preparation and application of magnetic nano-solid acid catalyst iron oxide-polydopamine-sulfonic acid
UsesButyl levulinate can be used in flavor compositions for imitation Butter, Rum, and in various fruit flavors, "Tutti-frutti", etc. Concentration is usually mere traces (a few ppm. ) in the finished product.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
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]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
南京兰亚化工贸易有限公司+86-25-8331-5620 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
Syntechem Co.,Ltd[email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [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]
上海钰康生物科技有限公司18939844854 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
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]
河南赢创生物科技有限公司15672878902 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海创赛科技有限公司400-6087598 15021221957 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [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]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
湖北中隆康盛精细化工有限公司027-027-83850368 18140587623 · [email protected]
昆山中莱特贸易有限公司0512-55170668 13913095008;13770601296 · [email protected]
上海珈得尔化学技术有限公司021-4007787-550 400-7787-550 · [email protected]
武汉匠信生物科技有限公司19272768272 18007157445 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海岚克医药科技发展有限公司0086-21-58956006
北京华威锐科化工科技有限公司89508211 18501085097 · [email protected]
上海西陇生化科技有限公司021-52907766-8042
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]
武汉市承天精细化工有限公司18164098996 · [email protected]
Additional notes
DefinitionChEBI: Butyl levulinate is an oxo carboxylic acid.
Related reactions
14 records
Linked notes
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