Musk ambrette

Details

• Internal ID: b0f4c215-63df-42b0-a521-7002ed08b1a2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Toluenes > Nitrotoluenes > Dinitrotoluenes
• IUPAC Name: 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
• SMILES (Canonical): CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]
• SMILES (Isomeric): CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
• InChI Key: SUAUILGSCPYJCS-UHFFFAOYSA-N
• Popularity: 97 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆N₂O₅
• Molecular Weight: 268.27 g/mol
• Exact Mass: 268.10592162 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.60

Synonyms

• 83-66-9
• Amber musk
• 4-tert-Butyl-3-methoxy-2,6-dinitrotoluene
• Ambrette musk
• 4-tert-Butyl-2,6-dinitro-3-methoxytoluene
• Synthetic musk ambrette
• Musk ambrette (artificial)
• 1-tert-Butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
• Artificial musk ambrette
• 1-(tert-butyl)-2-methoxy-4-methyl-3,5-dinitrobenzene
• 6-tert-Butyl-3-methyl-2,4-dinitroanisole
• 2,6-Dinitro-3-methoxy-4-tert-butyltoluene
• Musk ambrette (VAN)
• 73507-41-2
• Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-
• NSC 46122
• Musk ambrette paste
• CCRIS 2390
• 2,4-Dinitro-3-methyl-6-tert-butylanisole
• Anisole, 6-tert-butyl-3-methyl-2,4-dinitro-
• Musk ambrette, artificial
• EINECS 201-493-7
• BRN 1889437
• 4-tert-Butyl-3-methoxy-1-methyl-2,6-dinitrobenzene
• AI3-02439
• Anisole, 6-t-butyl-3-methyl-2,4-dinitro-
• DTXSID7025689
• UNII-55V150W8R6
• 1-(1,1-Dimethylethyl)-2-methoxy-4-methyl-3,5-dinitrobenzene
• CHEBI:82495
• HSDB 7693
• 2,6-Dinitro-3-methoxy-1-methyl-4-tert-butylbenzene
• 4-Methoxy-1,3-dinitro-2-methyl-5-tert-butylbenzene
• NSC-46122
• NSC-59845
• 55V150W8R6
• 1-(1,1-Dimethylethyl)-2-methoxy-4-methylbenzene nitrated
• 6-tert-Butyl-3-methyl-2,4-dinitroanisol
• 2-tert-Butyl-4,6-dinitro-5-methylanisole
• 4-06-00-03402 (Beilstein Handbook Reference)
• WLN: WNR B1 DO1 CNW EX1&1&1
• Benzene,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-
• MUSKAMBRETTE
• NCIOpen2_002280
• Oprea1_084169
• Oprea1_663268
• MUSK AMBRETTE [IARC]
• SCHEMBL155056
• 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitro-benzene
• DTXCID705689
• CHEMBL1373568
• SUAUILGSCPYJCS-UHFFFAOYSA-N
• 2-Methoxy-4-methyl-1-(2-methyl-2-propanyl)-3,5-dinitrobenzene
• AMY25109
• NSC46122
• NSC59845
• Tox21_201195
• BBL011670
• MFCD00024268
• STK725127
• AKOS003093534
• LS-1827
• CAS-83-66-9
• 4-t-butyl-3-methoxy-2,6-dinitrotoluene
• 6-t-Butyl-3-methyl-2,4-dinitroanisole
• NCGC00091130-01
• NCGC00091130-03
• NCGC00091130-04
• NCGC00258747-01
• AS-64958
• FEMA NO. 2758 (GRAS DELISTED)
• 4-tert-butyl-3-methoxy-2,6-dinitrotoluen
• Musk ambrette 10 microg/mL in Cyclohexane
• B1379
• CS-0314530
• FT-0619482
• C19461
• E78966
• 1-Methyl-4-t-butyl-3-methoxy-2,6-dinitrobenzene
• 5-t-Butyl-1,3-dinitro-4-methoxy-2-methylbenzene
• W-109302
• Q26841326
• 1-tert-Butyl-2-methoxy-4-methyl-3,5-dinitrobenzene #
• Benceno, 1-(1,1-dimetiletil)-2-metoxi-4-metil-3,5-dinitro-
• Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-, nitrated
• Benzene, 1-(1,1-dimethylethyl)-2-methoxy- 4-methyl-3,5-dinitro-
• BENZENE,5-TERT.BUTYL,1,3-DINITRO,4-METHOXY,2-METHYL MUSCAMBRETTE
• InChI=1/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	39810.7 nM; 39810.7 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.55%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.56%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.55%	95.56%
CHEMBL1871	P10275	Androgen Receptor	88.34%	96.43%
CHEMBL2535	P11166	Glucose transporter	88.28%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	87.85%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.99%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.97%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.55%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.74%	93.65%

Plants that contains it

• Anemarrhena asphodeloides
• Euphorbia royleana
• Senegalia berlandieri

Cross-Links

• PubChem: 6753
• NPASS: NPC40209
• ChEMBL: CHEMBL1373568
• LOTUS: LTS0186083
• wikiData: Q26841326