Results for:
PubChem ID: 8181

Methyl Hexadecanoate

Mass-Spectra

Compound Details

Synonymous names
METHYL PALMITATE
Methyl hexadecanoate
112-39-0
Palmitic acid methyl ester
Hexadecanoic acid, methyl ester
Palmitic acid, methyl ester
Methyl n-hexadecanoate
Uniphat A60
Metholene 2216
n-Hexadecanoic acid methyl ester
Hexadecanoic acid methyl ester
HSDB 5570
UNII-DPY8VCM98I
DPY8VCM98I
NSC 4197
EINECS 203-966-3
AI3-03509
DUB PM COS
NSC-4197
MFCD00008994
AEC METHYL PALMITATE
DTXSID4029149
CHEBI:69187
EC 203-966-3
WE(1:0/16:0)
METHYL PALMITATE (USP-RS)
METHYL PALMITATE [USP-RS]
hexadecanoic acid-methyl ester
formyl hexadecanoate
Methyl palmitic acid
palmitic methyl ester
methyl hexadecanoic acid
a methylhexadecanoic acid
Emery 2216
Radia 7120
Hexadecanoate methyl ester
C16 FAME
Methyl palmitate, >=97%
SCHEMBL37365
CHEMBL335125
DTXCID909149
METHYL PALMITATE [HSDB]
METHYL PALMITATE [INCI]
NSC4197
HMS3650G09
AMY40844
CS-D1457
HY-N1482
Tox21_202768
BBL010507
LMFA07010470
Methyl palmitate, analytical standard
s9383
STL146153
AKOS005715213
CCG-267168
MCULE-2282587787
NCGC00260315-01
CAS-112-39-0
Methyl palmitate, >=99% (capillary GC)
DB-041084
Hexadecanoic acid methyl ester (FAME MIX)
NS00006070
P0006
S0311
C16995
D70331
EN300-18532402
SR-01000946783
J-002763
Methyl hexadecanoate; Hexadecanoic acid methyl ester
SR-01000946783-1
Q16676086
844D5088-5CCF-4B2D-A678-EA5A7E8CB149
Tert-Butyl3-(N-Hydroxycarbamimidoyl)piperidine-1-carboxylate
Methyl palmitate, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC namemethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC
InchiInChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
FormulaC17H34O2
PubChem ID8181
Molweight270.5
LogP7.9
Atoms19
Bonds15
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
CHEBI-ID69187
Supernatural-IDSN0088799

mVOC Specific Details

Boiling Point
DegreeReference
417 deg CLide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-184
Volatilization
The Henry's Law constant for methyl palmitate is estimated as 0.009 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that methyl palmitate is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as approximately 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 6.5 days(SRC). Methyl palmitate's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The volatilization half-life from a model pond 2 m deep is estimated to be about 60 hours ignoring adsorption; when considering maximum adsorption the volatilization half-life increases to 150 days(3). Methyl palmitate is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.00006 mm Hg(4).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) USEPA; EXAMS II Computer Simulation (1987) (4) Perry RH, Green D; Perry's Chemical Engineer's Handbook. Physical and Chemical Data. NY,NY: McGraw-Hill 6th ed (1984)
Solubility
Insol in water; very sol in ethyl alc, acetone; sol in ether
Literature: Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-184
Literature: #Insoluble in water, soluble in alcohol and ether
Literature: Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 12th ed. New York, NY: Van Nostrand Rheinhold Co., 1993, p. 776
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for methyl palmitate can be estimated to be about 18,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl palmitate is expected to be immobile in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
6.04X10-5 @ 25 deg CPerry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Aeruginosastimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaPseudomonas Sp.stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaBacillus Sp.stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaBrevibacillus Agristimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaAneurinibacillus Aneurinilyticusstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaSerratia Liquefaciensstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaPseudomonas Palleronianaavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaArthrobacter Nicotinovoransstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaErwinia Persicinaavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaPantoea Vagansstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
EukaryotaFistulina Hepatican/aoak trees (October 2003 from Wisent Park, Springe)Wu et al. 2005
ProkaryotaBurkholderia Tropican/aNATenorio-Salgado et al. 2013
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Bacillus ThuringiensisKoilybayeva et al. 2023
Bacillus ToyonensisKoilybayeva et al. 2023
Bacillus AcidiproducensKoilybayeva et al. 2023
Bacillus CereusKoilybayeva et al. 2023
Bacillus SafensisKoilybayeva et al. 2023
Pediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB mediaSPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaSPME/GC-MSno
ProkaryotaBacillus Sp.LB mediaSPME/GC-MSno
ProkaryotaBrevibacillus AgriLB mediaSPME/GC-MSno
ProkaryotaAneurinibacillus AneurinilyticusLB mediaSPME/GC-MSno
ProkaryotaSerratia LiquefaciensLB mediaSPME/GC-MSno
ProkaryotaPseudomonas PalleronianaLB mediaSPME/GC-MSno
ProkaryotaArthrobacter NicotinovoransLB mediaSPME/GC-MSno
ProkaryotaErwinia PersicinaLB mediaSPME/GC-MSno
ProkaryotaPantoea VagansLB mediaSPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
EukaryotaFistulina Hepatican/aThe MVOCS from the fruiting bodies of wild Fistulina hepatica were investigated by high resolution GC-MS, using a polar phase ZB-WAX. F.hepatica were isolated by liquid liquid extraction (CLLE).no
ProkaryotaBurkholderia TropicaPotato dextrose agarHeadspace trapping/ GC-MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
Bacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Pediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno