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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 name
methyl hexadecanoate
SMILES
CCCCCCCCCCCCCCCC(=O)OC
Inchi
InChI=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
Formula
C
1
7
H
3
4
O
2
PubChem ID
8181
Molweight
270.5
LogP
7.9
Atoms
19
Bonds
15
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
esters
CHEBI-ID
69187
Supernatural-ID
SN0088799
mVOC Specific Details
Boiling Point
Degree
Reference
417 deg C
Lide, 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
Pressure
Reference
6.04X10-5 @ 25 deg C
Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
MS-Links
MS-MS Spectrum 62153
MS-MS Spectrum 62151
MS-MS Spectrum 118825
MS-MS Spectrum 118826
MS-MS Spectrum 118824
MS-MS Spectrum 62152
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006223
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006249
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007103
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007712
Species emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Prokaryota
Pseudomonas Aeruginosa
stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration
avocado trees (Persea americana) rhizosphere
Gamboa-Becerra et al. 2022
Prokaryota
Pseudomonas Sp.
stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration
avocado trees (Persea americana) rhizosphere
Gamboa-Becerra et al. 2022
Prokaryota
Bacillus Sp.
stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration
avocado trees (Persea americana) rhizosphere
Gamboa-Becerra et al. 2022
Prokaryota
Brevibacillus Agri
stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration
avocado trees (Persea americana) rhizosphere
Gamboa-Becerra et al. 2022
Prokaryota
Aneurinibacillus Aneurinilyticus
stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration
avocado trees (Persea americana) rhizosphere
Gamboa-Becerra et al. 2022
Prokaryota
Serratia Liquefaciens
stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration
avocado trees (Persea americana) rhizosphere
Gamboa-Becerra et al. 2022
Prokaryota
Pseudomonas Palleroniana
avocado trees (Persea americana) rhizosphere
Gamboa-Becerra et al. 2022
Prokaryota
Arthrobacter Nicotinovorans
stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration
avocado trees (Persea americana) rhizosphere
Gamboa-Becerra et al. 2022
Prokaryota
Erwinia Persicina
avocado trees (Persea americana) rhizosphere
Gamboa-Becerra et al. 2022
Prokaryota
Pantoea Vagans
stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration
avocado trees (Persea americana) rhizosphere
Gamboa-Becerra et al. 2022
Prokaryota
Escherichia Coli
Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH
Fitzgerald et al. 2020
Eukaryota
Fistulina Hepatica
n/a
oak trees (October 2003 from Wisent Park, Springe)
Wu et al. 2005
Prokaryota
Burkholderia Tropica
n/a
NA
Tenorio-Salgado et al. 2013
Prokaryota
Lentilactobacillus Buchneri
NA
NA
Squara et al. 2022
Prokaryota
Lacticaseibacillus Paracasei
NA
NA
Squara et al. 2022
Bacillus Thuringiensis
Koilybayeva et al. 2023
Bacillus Toyonensis
Koilybayeva et al. 2023
Bacillus Acidiproducens
Koilybayeva et al. 2023
Bacillus Cereus
Koilybayeva et al. 2023
Bacillus Safensis
Koilybayeva et al. 2023
Pediococcus Acidilactici
Mockus et al. 2024
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Prokaryota
Pseudomonas Aeruginosa
LB media
SPME/GC-MS
no
Prokaryota
Pseudomonas Sp.
LB media
SPME/GC-MS
no
Prokaryota
Bacillus Sp.
LB media
SPME/GC-MS
no
Prokaryota
Brevibacillus Agri
LB media
SPME/GC-MS
no
Prokaryota
Aneurinibacillus Aneurinilyticus
LB media
SPME/GC-MS
no
Prokaryota
Serratia Liquefaciens
LB media
SPME/GC-MS
no
Prokaryota
Pseudomonas Palleroniana
LB media
SPME/GC-MS
no
Prokaryota
Arthrobacter Nicotinovorans
LB media
SPME/GC-MS
no
Prokaryota
Erwinia Persicina
LB media
SPME/GC-MS
no
Prokaryota
Pantoea Vagans
LB media
SPME/GC-MS
no
Prokaryota
Escherichia Coli
TSB media
HS-SPME/GC-MS
no
Eukaryota
Fistulina Hepatica
n/a
The 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
Prokaryota
Burkholderia Tropica
Potato dextrose agar
Headspace trapping/ GC-MS
no
Prokaryota
Lentilactobacillus Buchneri
maize silage
HS-SPME coupled with GC-TOF MS
no
Prokaryota
Lacticaseibacillus Paracasei
maize silage
HS-SPME coupled with GC-TOF MS
no
Bacillus Thuringiensis
bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)
GC–MS
no
Bacillus Toyonensis
bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)
GC–MS
no
Bacillus Acidiproducens
bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)
GC–MS
no
Bacillus Cereus
bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)
GC–MS
no
Bacillus Safensis
bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)
GC–MS
no
Pediococcus Acidilactici
lentils (Lens culinaris)
SPME/ICP-MS
no