Results for:
PubChem ID: 8181

Methyl Hexadecanoate

Mass-Spectra

Compound Details

Synonymous names
Methyl hexadecanoate
formyl hexadecanoate
FLIACVVOZYBSBS-UHFFFAOYSA-N
METHYL PALMITATE
Methyl n-hexadecanoate
Hexadecanoic acid methyl ester
Methyl palmitate, analytical standard
AC1Q5ZZN
Palmitic acid methyl ester
n-Hexadecanoic acid methyl ester
DPY8VCM98I
Hexadecanoic acid, methyl ester
AC1L1QG4
Uniphat A60
UNII-DPY8VCM98I
Palmitic acid, methyl ester
KSC492E9B
Methyl palmitate, >=97%
NSC4197
SCHEMBL37365
2178AA
Metholene 2216
P0006
CTK3J2290
S0311
CHEMBL335125
ACMC-2099em
Emery 2216
C16995
Radia 7120
HSDB 5570
HMS3650G09
Methyl palmitate, United States Pharmacopeia (USP) Reference Standard
Jsp000954
NSC 4197
NSC-4197
LP002416
SBB060596
STL146153
Hexadecanoic acid methyl ester (FAME MIX)
BBL010507
CS-D1457
AK114523
DTXSID4029149
CHEBI:69187
DSSTox_CID_9149
AX8139568
ANW-16460
CC-30788
AN-22697
SC-19066
DSSTox_GSID_29149
DSSTox_RID_78683
BB_NC-2294
C-28202
ZINC43871947
LMFA07010470
MFCD00008994
DB-041084
LS-178760
AI3-03509
TR-002423
KB-257908
ST51046747
ST24031200
RTR-002423
AKOS005715213
J-002763
FT-0628772
I14-13858
Palmitic acid, methyl ester (8CI)
Methyl palmitate, >=99% (capillary GC)
EiO notEa(1/4)xo yen
Tox21_202768
Methyl hexadecanoate, 97% 100g
112-39-0
NCGC00260315-01
MCULE-2282587787
CAS-112-39-0
E(R)AuEa(1/4)xo yen
EINECS 203-966-3
MolPort-001-780-242
WE(1:0/16:0)
844D5088-5CCF-4B2D-A678-EA5A7E8CB149
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
Molweight270.457
LogP6.4
Atoms53
Bonds52
H-bond Acceptor1
H-bond Donor0
Chemical Classificationesters

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFistulina Hepatica (Schaeffer: Fr.) Frn/aoak trees (October 2003 from Wisent Park, Springe)Wu et al., 2005
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFistulina Hepatica (Schaeffer: Fr.) Frn/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).
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS