Methyl Pentadecanoate
Basic information
- CAS
68937-84-8- Standard SMILES
CCCCCCCCCCCCCCC(=O)OC- InChIKey
XIUXKAZJZFLLDQ-UHFFFAOYSA-N- Molecular formula
- C16H32O2
- Average molar mass
- 256.42 g/mol
- Monoisotopic mass
- 256.24023026
Overview
Methyl pentadecanoate is a fatty acid ester obtained by condensation of the carboxy group of pentadecanoic acid with the hydroxy group of methanol. It has a role as a plant metabolite and a bacterial metabolite. It is functionally related to a pentadecanoic acid.
Names & identifiers
- Preferred name
- Methyl Pentadecanoate
- IUPAC
- methyl pentadecanoate
- English name
- Methyl pentadecanoate
- Molecular formula
- C16H32O2
- Molecular weight
- 256.42
Names & synonyms
METHYL PENTADECANOATEPentadecanoic acid, methyl esterMethyl n-pentadecanoateUNII-8K0ZV6FAIZn-Pentadecanoic acid methyl ester8K0ZV6FAIZCHEBI:142657EINECS 230-430-6AI3-36452DTXSID4040769Pentanedecanoic acid, methyl estermethyl pentadecanoic acid
Show more names
C15NSC49186NSC 49186NSC-49186C15:0 METHYL ESTERMETHYLPENTADECANOTEMETHYL PENTADECYLATEMethyl PentadecanoatPENTADECANOIC METHYL
RefChem:157989Pentadecanoate methyl esterMethyl N-pentadecanoic acidPentadecanoate, methyl esterN-Pentadecanoate methyl esterDTXCID008888230-430-6XIUXKAZJZFLLDQ-UHFFFAOYSA-N
Database identifiers
- CAS
68937-84-8、7132-64-1- PubChem CID
- 23518
- DTXSID
DTXSID4040769- ChEMBL
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 14
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 178
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 18 · 18-19 °C(lit.)
- Boiling point
- 141 · 141-142 °C3 mm Hg(lit.)
- Density
- 0.865 g/mL · 0.865 g/mL at 20 °C
- refractive index
- 20 · n20/D 1.438(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- room temp
- solubility
- 25 mg/ml; · DMF: 25 mg/ml; DMF:PBS (pH 7.2) (1:3): 0.25 mg/ml; DMSO: 10 mg/ml; Ethanol: 25 mg/ml
- form
- Liquid
- color
- Colorless to Light yellow
- BRN
- 1776383 · 1776383
- InChI
- 1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3
- InChIKey
- XIUXKAZJZFLLDQ-UHFFFAOYSA-N
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 40% (2 of 5) of reports.
Danger
H318 (60%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Pentadecanoic acid, methyl ester
Methyl pentadecanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pentadecanoic acid, methyl ester: Human health tier I assessment
Hazard Classes and CategoriesEye Dam. 1 (60%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29159000
- risk_code
- 41
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- safety_code
- 26-39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H318
- Hazard Classifications
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPentadecanoic acid, methyl ester: ACTIVE
Applications
UsesIntermediate in organic synthesis, reagent med-ical research.
UsesMethyl Pentadecanoate is found in roasted dried squid aroma as well as beef fat during heating.
Upstream & downstream products
Downstream products
Additional notes
DefinitionThemethyl ester of pentadecanoic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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