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Isopropyltetradecanoate
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | 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 |
| InChIKey | AXISYYRBXTVTFY-UHFFFAOYSA-N |
| Formula | C17H34O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 270.46 |
| Rotatable Bonds | 13 |
| TPSA | 26.3 |
| LogP | 5.64 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 270.26 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Acanthospermum hispidum | Asteraceae | Plantae | 182999 |
Showing of synonyms
Isopropyltetradecanoate
ISOPROPYL MYRISTATE
110-27-0
Estergel
Bisomel
Isomyst
Promyr
Deltyl Extra
Kesscomir
Tegester
Propan-2-yl tetradecanoate
Sinnoester MIP
Crodamol IPM
Plymoutm IPM
Starfol IPM
Unimate IPM
Kessco IPM
Emcol-IM
Wickenol 101
Stepan D-50
Emerest 2314
1-Methylethyl tetradecanoate
Deltylextra
JA-FA IPM
Crodamol I.P.M.
Kessco isopropyl myristate
Tetradecanoic acid, isopropyl
FEMA No. 3556
Myristic acid, isopropyl ester
Tetradecanoic acid, isopropyl ester
Caswell No. 511E
1-Tridecanecarboxylic acid, isopropyl ester
HSDB 626
NSC 406280
UNII-0RE8K4LNJS
0RE8K4LNJS
EINECS 203-751-4
EPA Pesticide Chemical Code 000207
NSC-406280
BRN 1781127
EC 203-751-4
Isopropylmyristate
MYRISTIC ACID, ISOPROPYL ALCOHOL ESTER
TETRADECONOIC ACID, 1-METHYLETHYL ESTER
ISOPROPYL MYRISTATE (II)
ISOPROPYL MYRISTATE [II]
ISOPROPYL MYRISTATE (MART.)
ISOPROPYL MYRISTATE [MART.]
ISOPROPYL MYRISTATE (USP-RS)
ISOPROPYL MYRISTATE [USP-RS]
ISOPROPYL MYRISTATE (EP MONOGRAPH)
ISOPROPYL MYRISTATE [EP MONOGRAPH]
Tetradecanoic acid 1-methylethyl ester
Deltyextra
USEPA/OPP Pesticide Code: 000207
203-751-4
Isopropyl tetradecanoate
Tetradecanoic acid, 1-methylethyl ester
Myristic acid isopropyl ester
Isopropyl myristate [USAN]
MFCD00008982
Estergel (TN)
Methylethyl tetradecanoate
Iso-Propyl N-tetradecanoate
DTXSID0026838
CHEBI:90027
Tetradecanoic acid methyethyl ester
1405-98-7
NCGC00164071-01
WE(2:0(1Me)/14:0)
Isopropyl myristate, 98%
DTXCID306838
CAS-110-27-0
IPM-EX
IPM-R
Myristic acid-isopropyl ester
Tegosoft M
Isopropyl myristate [USAN:NF]
Liponate IPM
Crodamol 1PM
IPM 100
Isopropyl-myristate
Lexol IPM
Radia 7190
Isopropyl myristate (NF)
Isopropyl tetradecanoic acid
SCHEMBL2442
Isopropyl myristate, >=98%
Isopropyl myristate (Standard)
CHEMBL207602
ISOPROPYL MYRISTATE [MI]
WLN: 13VOY1&1
FEMA 3556
Tetradecanoic acid isopropyl ester
ISOPROPYL MYRISTATE [FHFI]
ISOPROPYL MYRISTATE [HSDB]
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
FI32552
HY-124190R
NCGC00164071-02
NCGC00164071-03
NCGC00256937-01
NCGC00259614-01
LS-14615
DB-040910
HY-124190
CS-0085813
M0481
NS00006471
Isopropyl Myristate Solution. 500mL, Sterile
D02296
F71211
SBI-0654218.0001
EN300-25299830
Q416222
SR-01000944751
Isopropyl myristate, Vetec(TM) reagent grade, 98%
SR-01000944751-1
BRD-K13409143-001-01-9
Isopropyl myristate, United States Pharmacopeia (USP) Reference Standard
TETRADECANOIC ACID,ISOPROPYL ESTER (MYRISTATE,ISOPROPYL ESTER)
Isopropyl myristate, Pharmaceutical Secondary Standard
Certified Reference Material
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
- Mihigo SO, Masesane IB, et al. (2015). Preliminary GC-MS Profiling and Anti-bacterial activity Investigation of Tridax procumbensLinn. (Asteraceae). International Journal of Chemistry and Aquatic Sciences, 2015, 1(1), 55-64. [View]
Pubchem:
8042
Cas:
110-27-0
Zinc:
ZINC000008214588
Chebi:
90027
Nmrshiftdb2:
10008715
Chembl:
CHEMBL207602
Comptox:
DTXSID0026838
Drugbank:
DB13966
CPRiL:
21202
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.73
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.64
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.24
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.19
- Plasma Protein Binding
- 30.0
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.59
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.92
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.18
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.63
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 6.09
- Rat (Acute)
- 1.47
- Rat (Chronic Oral)
- 2.29
- Fathead Minnow
- 4.06
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 303.53
- Hydration Free Energy
- -0.33
- Log(D) at pH=7.4
- 5.44
- Log(P)
- 7.12
- Log S
- -6.36
- Log(Vapor Pressure)
- -3.39
- Melting Point
- 9.02
- pKa Acid
- 11.78
- pKa Basic
- 5.49
No predicted protein targets found for this compound.