Isobutyl laurate
Basic information
- CAS
37811-72-6- Standard SMILES
CCCCCCCCCCCC(=O)OCC(C)C- InChIKey
SZFOMJOELAAHAF-UHFFFAOYSA-N- Molecular formula
- C16H32O2
- Average molar mass
- 256.42 g/mol
- Monoisotopic mass
- 256.24023026
Overview
Isobutyl laurate has been reported in Mangifera indica with data available.
Names & identifiers
- Preferred name
- Isobutyl laurate
- IUPAC
- 2-methylpropyl dodecanoate
- English name
- Lauric acid isobutyl ester
- Molecular formula
- C16H32O2
- Molecular weight
- 256.42
Names & synonyms
Isobutyl laurate37811-72-6Lauric acid isobutyl esterDodecanoic acid, 2-methylpropyl esterEINECS 253-675-0AI3-08323DTXSID70191252NSC 406877RefChem:149091DTXCID80113743253-675-0SZFOMJOELAAHAF-UHFFFAOYSA-N
Show more names
IsobutyllauratIsobutylLaurate>ISOBUTYL DODECANOATEIsobutyl dodecanoate, 99+%LAURIC ACID ISOBUTYL ESTER USP/EP/BP
2-Methylpropyl dodecanoateISOBUTYL DODECANOATELAURICACIDISOBUTYLESTERMFCD00048424ISOBUTYLLAURATEIsobutyl laurate, AldrichCPRSCHEMBL333109SCHEMBL18230733
Database identifiers
- CAS
37811-72-6- PubChem CID
- 101338
- DTXSID
DTXSID70191252- EC Number
- 253-675-0
- Nikkaji
- J150.287E
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 13
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 188
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 173 °C · 173 °C(Press: 18 Torr)
- Density
- 0.86 · 0.86
- refractive index
- 1.431 · 1.4310-1.4350
- FLAVIS Number
- 9.588 · 09.588 | Isobutyl dodecanoate
- Flash point
- 150 °C · 150 °C
- form
- Liquid
- Specific Gravity
- 0.86 · 0.86
- color
- Colorless to Light yellow
- LogP
- 6.743 · 6.743 (est)
- EPA Substance Registry System
- 2 · Dodecanoic acid, 2-methylpropyl ester (37811-72-6)
- TSCA
- TSCA listed
- HS Code
- 2915.9 · 2915.90.5050
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
This chemical does not meet GHS hazard criteria for 100% (50 of 50) of all reports.
Not Classified
Aggregated GHS information provided per 50 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Dodecanoic acid, 2-methylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Dodecanoic acid, 2-methylpropyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Dodecanoic acid, 2-methylpropyl 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: Isobutyl laurate (EC: 253-675-0)
Dodecanoic acid, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- hs_code
- 2915.90.5050
- REACH Registrations
- Active
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 2,151 lb
Industry UsesNot Known or Reasonably Ascertainable
General Manufacturing Information
Paint and Coating Manufacturing
Dodecanoic acid, 2-methylpropyl ester: ACTIVE
Applications
UsesIsobutyl Laurate is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Suppliers
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Related reactions
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Compound notes
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