Isopropyl Myristate

Details

• Internal ID: 43c34c46-4107-4dd5-a756-822c44dbdaa2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: propan-2-yl tetradecanoate
• SMILES (Canonical): CCCCCCCCCCCCCC(=O)OC(C)C
• SMILES (Isomeric): CCCCCCCCCCCCCC(=O)OC(C)C
• InChI: InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3
• InChI Key: AXISYYRBXTVTFY-UHFFFAOYSA-N
• Popularity: 1,472 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₄O₂
• Molecular Weight: 270.50 g/mol
• Exact Mass: 270.255880323 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 5.64
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

• 110-27-0
• Isopropyl tetradecanoate
• Estergel
• Isomyst
• Bisomel
• Promyr
• Tetradecanoic acid, 1-methylethyl ester
• Deltyl Extra
• Kesscomir
• Tegester
• Sinnoester MIP
• Crodamol IPM
• Plymoutm IPM
• Starfol IPM
• Unimate IPM
• Kessco IPM
• Stepan D-50
• Emcol-IM
• propan-2-yl tetradecanoate
• Wickenol 101
• Emerest 2314
• 1-Methylethyl tetradecanoate
• Deltylextra
• Myristic acid isopropyl ester
• JA-FA IPM
• Crodamol I.P.M.
• Kessco isopropyl myristate
• FEMA No. 3556
• Tetradecanoic acid, isopropyl
• Myristic acid, isopropyl ester
• Tetradecanoic acid, isopropyl ester
• Caswell No. 511E
• HSDB 626
• NSC 406280
• Isopropyl myristate [USAN]
• 1-Tridecanecarboxylic acid, isopropyl ester
• UNII-0RE8K4LNJS
• 0RE8K4LNJS
• EINECS 203-751-4
• Estergel (TN)
• EPA Pesticide Chemical Code 000207
• NSC-406280
• BRN 1781127
• methylethyl tetradecanoate
• tetradecanoic acid 1-methylethyl ester
• iso-Propyl N-tetradecanoate
• Isopropyl myristate [USAN:NF]
• DTXSID0026838
• CHEBI:90027
• EC 203-751-4
• Tetradecanoic acid methyethyl ester
• 1405-98-7
• NCGC00164071-01
• WE(2:0(1Me)/14:0)
• MYRISTIC ACID, ISOPROPYL ALCOHOL ESTER
• Isopropyl myristate, 98%
• TETRADECONOIC ACID, 1-METHYLETHYL ESTER
• DTXCID306838
• ISOPROPYL MYRISTATE (II)
• ISOPROPYL MYRISTATE [II]
• ISOPROPYL MYRISTATE (MART.)
• ISOPROPYL MYRISTATE [MART.]
• ISOPROPYL MYRISTATE (USP-RS)
• ISOPROPYL MYRISTATE [USP-RS]
• CAS-110-27-0
• ISOPROPYL MYRISTATE (EP MONOGRAPH)
• ISOPROPYL MYRISTATE [EP MONOGRAPH]
• MFCD00008982
• Deltyextra
• Tegosoft M
• Liponate IPM
• Crodamol 1PM
• isopropyl-myristate
• Lexol IPM
• Crodamol I.P.M
• isopropyl myristate
• Isopropyltetradecanoate
• myristic acid isopropyl
• Radia 7190
• Isopropyl myristate (NF)
• Isopropyl tetradecanoic acid
• MYRISTATE, ISOPROPYL
• SCHEMBL2442
• Myristic acid-isopropyl ester
• Isopropyl myristate, >=98%
• CHEMBL207602
• IPM 90
• ISOPROPYL MYRISTATE [MI]
• WLN: 13VOY1&1
• FEMA 3556
• tetradecanoic acid isopropyl ester
• ISOPROPYL MYRISTATE [FHFI]
• ISOPROPYL MYRISTATE [HSDB]
• ISOPROPYL MYRISTATE [INCI]
• ISOPROPYL MYRISTATE [VANDF]
• Isopropyl myristate, >=90% (GC)
• Tox21_112080
• Tox21_202065
• Tox21_303171
• ISOPROPYL MYRISTATE [WHO-DD]
• LMFA07010677
• NSC406280
• s2428
• AKOS015902296
• Tox21_112080_1
• DB13966
• LS-2869
• USEPA/OPP Pesticide Code: 000207
• NCGC00164071-02
• NCGC00164071-03
• NCGC00256937-01
• NCGC00259614-01
• HY-124190
• CS-0085813
• FT-0629053
• M0481
• D02296
• F71211
• EN300-25299830
• Q416222
• SR-01000944751
• Isopropyl myristate, Vetec(TM) reagent grade, 98%
• Q-201418
• SR-01000944751-1
• Isopropyl myristate, United States Pharmacopeia (USP) Reference Standard
• TETRADECANOIC ACID,ISOPROPYL ESTER (MYRISTATE,ISOPROPYL ESTER)
• Isopropyl myristate, Pharmaceutical Secondary Standard; Certified Reference Material
• Myristic acid, isopropyl ester; (Tetradecanoic acid, isopropyl; Isopropyl myristate)
• InChI=1/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8600	86.00%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5004	50.04%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5821	58.21%
P-glycoprotein inhibitior	-	0.8724	87.24%
P-glycoprotein substrate	-	0.8877	88.77%
CYP3A4 substrate	-	0.6541	65.41%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9605	96.05%
CYP2C9 inhibition	-	0.8771	87.71%
CYP2C19 inhibition	-	0.8894	88.94%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.5840	58.40%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.8633	86.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6443	64.43%
Eye corrosion	+	0.9627	96.27%
Eye irritation	+	0.9635	96.35%
Skin irritation	-	0.8356	83.56%
Skin corrosion	-	0.9935	99.35%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5262	52.62%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6232	62.32%
skin sensitisation	+	0.8423	84.23%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6175	61.75%
Acute Oral Toxicity (c)	III	0.8618	86.18%
Estrogen receptor binding	-	0.8078	80.78%
Androgen receptor binding	-	0.8184	81.84%
Thyroid receptor binding	+	0.6387	63.87%
Glucocorticoid receptor binding	-	0.6565	65.65%
Aromatase binding	-	0.8430	84.30%
PPAR gamma	-	0.5919	59.19%
Honey bee toxicity	-	0.9774	97.74%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7494	74.94%
Fish aquatic toxicity	+	0.9317	93.17%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	562.3 nM; 562.3 nM	Potency; Potency	via Super-PRED; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.83%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	94.06%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.92%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.10%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.81%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.63%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.37%	92.08%
CHEMBL2885	P07451	Carbonic anhydrase III	85.68%	87.45%
CHEMBL299	P17252	Protein kinase C alpha	85.14%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.96%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	83.56%	92.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.52%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.14%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.82%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.94%	82.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.53%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.98%	94.33%

Plants that contains it

• Capsicum annuum
• Cornus officinalis
• Siraitia grosvenorii

Cross-Links

• PubChem: 8042
• NPASS: NPC47363
• ChEMBL: CHEMBL207602
• LOTUS: LTS0003560
• wikiData: Q416222