Methyl hexadecanoate

  • GreenMolBD CID : 78
  • Molecular Formula : C17H34O2
  • Molecular Weight : 270.457
  • Exact Molecular Mass : 270.256
  • IUPAC Name : methyl hexadecanoate
  • 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
  • InChI Key : FLIACVVOZYBSBS-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCC(=O)OC
  • Isomeric SMILES : CCCCCCCCCCCCCCCC(=O)OC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

1.2. Taxonomy Tree

1.3. Alternative Parent

Methyl esters; Monocarboxylic acids and derivatives; Organic oxides; Hydrocarbon derivatives; Carbonyl compounds;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Fatty acid methyl ester; Methyl ester; Carboxylic acid ester; Monocarboxylic acid or derivatives; Carboxylic acid derivative; Organic oxygen compound; Organic oxide; Hydrocarbon derivative; Organooxygen compound; Carbonyl group; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
5.6407 26.3 0 2 19 15 0 0 8.2328 441.032 341.366 0.613236

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-216.216126 1.69 -5.036 -11.15069 1.07798 6.114

4. Compound Reactivity

DLP nRFG nLMR
3 1 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 11.1522 16594 0.594953 Moderate None None Degradable 1.13E-5 0.219648

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes No Yes Yes Yes

7. Synonyms

Name
METHYL PALMITATE
Methyl hexadecanoate
112-39-0
Hexadecanoic acid, methyl ester
Palmitic acid methyl ester
Palmitic acid, methyl ester
Uniphat A60
Metholene 2216
Methyl n-hexadecanoate
Hexadecanoic acid methyl ester
n-Hexadecanoic acid methyl ester
UNII-DPY8VCM98I
HSDB 5570
NSC 4197
EINECS 203-966-3
AI3-03509
CHEBI:69187
FLIACVVOZYBSBS-UHFFFAOYSA-N
MFCD00008994
AK114523
WE(1:0/16:0)
methylpalmitate
formyl hexadecanoate
Methyl palmitic acid
palmitic methyl ester
methyl hexadecanoic acid
Emery 2216
Radia 7120
AC1Q5ZZN
Hexadecanoate methyl ester
EiO notEa(1/4)xo yen
DPY8VCM98I
DSSTox_CID_9149
ACMC-2099em
AC1L1QG4
E(R)AuEa(1/4)xo yen
Methyl palmitate, >=97%
DSSTox_RID_78683
DSSTox_GSID_29149
SCHEMBL37365
KSC492E9B
CHEMBL335125
Jsp000954
DTXSID4029149
CTK3J2290
KS-00000GMZ
NSC4197
MolPort-001-780-242
BB_NC-2294
HMS3650G09
CS-D1457
Methyl hexadecanoate, 97% 100g
NSC-4197
Palmitic acid, methyl ester (8CI)
Tox21_202768
2178AA
ANW-16460
BBL010507
LMFA07010470
Methyl palmitate, analytical standard
SBB060596
STL146153
ZINC43871947
AKOS005715213
MCULE-2282587787
RTR-002423
NCGC00260315-01
AN-22697
CAS-112-39-0
CC-30788
LP002416
SC-19066
Methyl palmitate, >=99% (capillary GC)
AX8139568
DB-041084
Hexadecanoic acid methyl ester (FAME MIX)
KB-257908
LS-178760
TR-002423
FT-0628772
P0006
S0311
ST24031200
ST51046747
C16995
C-28202
J-002763
I14-13858
844D5088-5CCF-4B2D-A678-EA5A7E8CB149
Methyl palmitate, United States Pharmacopeia (USP) Reference Standard
Hexadecanoic acid,methyl ester
EC 203-966-3
SR-01000946783
SR-01000946783-1

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Methyl hexadecanoate
Abelmoschus esculentus (L.) Moench Pod 3
Coriandrum sativum Linn. Stem 18
Cucurbita maxima Duchesne Leaf 1
Cuscuta reflexa Whole Plant 2
Dodonaea viscosa (L.) Jacq. Stem 6
Jasminum graniflorum Flower 2 , 5 , 20
Jasminum sambac L. Flower 6
Magnolia grandiflora Flower; Leaf 11 , 14
Mangifera indica Fruit 7
Marsilea quadrifolia Leaf 1
Rumex vesicarius Aerial; Fruit; Leaf 1 , 2 , 3
Tamarindus indica Leaf; Fruit 9 , 1

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
57 estrogen receptor 1 ESR1 Homo sapiens 1.4639 743075
25 estrogen related receptor alpha ESRRA Homo sapiens 0.0578 1224841

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
3608464671717 CheMall CorporationSource URLSource DetailBG07659134Source Record URL
336271159AbaChemSceneSource URLSource DetailCS-D1457Source Record URL
204367045TractusSource URLSource DetailRTR-002423Source Record URL
204936459TractusSource URLSource DetailTR-002423Source Record URL
103830300AAA ChemistrySource URLSource DetailAR-1J6099Source Record URL
160783961AnwardSource URLSource DetailANW-16460Source Record URL
251890868labseekerSource URLSource DetailSC-19066Source Record URL
126676826ChemMolSource URLSource Detail49415475Source Record URL
143434842TimTecSource URLSource DetailSBB060596Source Record URL
143801542TimTecSource URLSource DetailST51046747Source Record URL
329734260VladaChemSource URLSource DetailVL143344Source Record URL
3157058ChemExper Chemical DirectorySource URLSource Detailjli@`@@HRY]UUUUjjjjjh@@Source Record URL
318271276Chem-Space.com DatabaseSource URLSource DetailCSC000061799Source Record URL
252374814AHH Chemical co.,ltdSource URLSource DetailMT-18455Source Record URL
348564122Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0082273Source Record URL
250215597Founder PharmaSource URLSource DetailFD31502Source Record URL
329750450Sigma-AldrichSource URLSource Detail1431603_USPSource Record URL
329766560Sigma-AldrichSource URLSource Detail76159_SIALSource Record URL
24898607Sigma-AldrichSource URLSource DetailP5177_SIGMASource Record URL
24902044Sigma-AldrichSource URLSource DetailW509531_ALDRICHSource Record URL
172907614Nanjing KaimuboSource URLSource DetailKB-257908Source Record URL
104225839ISpharmSource URLSource DetailI14-13858Source Record URL
350090414DC ChemicalsSource URLSource DetailDCZ-060Source Record URL
252258147Wilshire TechnologiesSource URLSource DetailMethyl PalmitateSource Record URL
318356118CambridgeChemSource URLSource DetailB139568Source Record URL
329972400CambridgeChemSource URLSource Detailwkq-01182Source Record URL
252404591MolepediaSource URLSource DetailM90003897PSource Record URL
254763729Boc SciencesSource URLSource Detail112-39-0Source Record URL
355180875MuseChemSource URLSource DetailR040249Source Record URL
316433815abcr GmbHSource URLSource DetailAB178030Source Record URL
310276952Glentham Life Sciences Ltd.Source URLSource DetailGK1777Source Record URL
87574289TCI (Tokyo Chemical Industry)Source URLSource DetailP0006Source Record URL
87575835TCI (Tokyo Chemical Industry)Source URLSource DetailS0311Source Record URL
88823226MolPortSource URLSource DetailMolPort-001-780-242Source Record URL
162088134Chembase.cnSource URLSource Detail102269Source Record URL
354315371iChemical Technology USA IncSource URLSource DetailEBD2203411Source Record URL
374182333AA BLOCKSSource URLSource DetailAA003RYWSource Record URL
85088448MP BiomedicalsSource URLSource Detail100910Source Record URL
85088449MP BiomedicalsSource URLSource Detail102340Source Record URL
51075253MP BiomedicalsSource URLSource Detail215454Source Record URL
164812591Finetech Industry LimitedSource URLSource DetailFT-0628772Source Record URL
346698091LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00200460Source Record URL
316965457ParchemSource URLSource Detail25617Source Record URL
169530743MculeSource URLSource DetailMCULE-2282587787Source Record URL
347755604Alfa ChemistrySource URLSource Detail112-39-0Source Record URL
104317137ABI ChemSource URLSource DetailAC1L1QG4Source Record URL
117553616ABI ChemSource URLSource DetailAC1Q5ZZNSource Record URL
262162845ZINCSource URLSource DetailZINC43871947Source Record URL
57374212NovoSeekSource URLSource Detail10107098Source Record URL
57324828NovoSeekSource URLSource Detail8181Source Record URL
255439658OXCHEM CORPORATIONSource URLSource DetailAX8139568Source Record URL
125325181Vitas-M LaboratorySource URLSource DetailBBL010507Source Record URL
125275227Vitas-M LaboratorySource URLSource DetailSTL146153Source Record URL
319479528eNovation ChemicalsSource URLSource DetailD522381Source Record URL
342433109Wubei-BiochemSource URLSource DetailWB056508SUSource Record URL
321908253AcadechemSource URLSource DetailACDS-021095Source Record URL
202556807Debye Scientific Co., LtdSource URLSource DetailDB-041084Source Record URL
223655005AN PharmaTechSource URLSource DetailAN-22697Source Record URL
252035279Bide Pharmatech Ltd.Source URLSource DetailBD139568Source Record URL
162760608ChemTikSource URLSource DetailCTK3J2290Source Record URL
340509411LGC StandardsSource URLSource DetailDRE-C14192100Source Record URL
332857661BiosynthSource URLSource DetailJ-002763Source Record URL
131997840AKos Consulting & SolutionsSource URLSource DetailAKOS005715213Source Record URL
346436558King ScientificSource URLSource DetailKS-00000GMZSource Record URL
163808802King ScientificSource URLSource DetailKSC492E9BSource Record URL
93617766Jamson Pharmachem TechnologySource URLSource DetailJsp000954Source Record URL
162284120AchemicaSource URLSource DetailACMC-2099emSource Record URL
252470184AK Scientific, Inc. (AKSCI)Source URLSource Detail2178AASource Record URL
313077179ClearsynthSource URLSource DetailCS-O-11691Source Record URL
249850959SyntreeSource URLSource DetailST24031200Source Record URL
275921031BePharm Ltd.Source URLSource DetailB139568Source Record URL