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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:08 UTC

Update Date

2023-02-21 17:21:40 UTC

HMDB ID

HMDB0032149

Secondary Accession Numbers

HMDB32149

Metabolite Identification

Common Name

1-Methoxy-2,4-dimethylbenzene

Description

1-Methoxy-2,4-dimethylbenzene, also known as 2,4-dimethylanisole or fema 3828, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1-Methoxy-2,4-dimethylbenzene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methoxy-2,4-dimethyl-benzene	HMDB
1-Methoxy-2,4-dimethylbenzene, 9ci	HMDB
2,4-Dimethylanisole	HMDB
FEMA 3828	HMDB

Chemical Formula

C₉H₁₂O

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

IUPAC Name

1-methoxy-2,4-dimethylbenzene

Traditional Name

1-methoxy-2,4-dimethyl-benzene

CAS Registry Number

6738-23-4

SMILES

COC1=C(C)C=C(C)C=C1

InChI Identifier

InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3

InChI Key

UJCFZCTTZWHRNL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
M-xylene
Xylene
Methoxybenzene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032149)
Cell membrane (HMDB: HMDB0032149)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032149)

Source

Endogenous

Endogenous (HMDB: HMDB0032149)

Animal

Animal (HMDB: HMDB0032149)

Exogenous

Food

Food (HMDB: HMDB0032149)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0032149)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	191.00 to 193.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	3.141 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	3.11	ALOGPS
logP	2.84	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.6 m³·mol⁻¹	ChemAxon
Polarizability	15.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.565	31661259
DarkChem	[M-H]-	128.456	31661259
DeepCCS	[M+H]+	135.55	30932474
DeepCCS	[M-H]-	131.722	30932474
DeepCCS	[M-2H]-	169.131	30932474
DeepCCS	[M+Na]+	144.67	30932474
AllCCS	[M+H]+	125.3	32859911
AllCCS	[M+H-H2O]+	120.6	32859911
AllCCS	[M+NH4]+	129.7	32859911
AllCCS	[M+Na]+	130.9	32859911
AllCCS	[M-H]-	126.8	32859911
AllCCS	[M+Na-2H]-	128.5	32859911
AllCCS	[M+HCOO]-	130.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.78 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7967 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1788.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	574.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	389.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	653.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	673.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	179.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1348.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	506.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1398.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	449.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	492.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	398.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	31.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxy-2,4-dimethylbenzene	COC1=C(C)C=C(C)C=C1	1484.0	Standard polar	33892256
1-Methoxy-2,4-dimethylbenzene	COC1=C(C)C=C(C)C=C1	1088.1	Standard non polar	33892256
1-Methoxy-2,4-dimethylbenzene	COC1=C(C)C=C(C)C=C1	1121.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxy-2,4-dimethylbenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-3900000000-d5f9028a76783a7fe539	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxy-2,4-dimethylbenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 10V, Positive-QTOF	splash10-000i-0900000000-d1e462ef542498a51057	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Positive-QTOF	splash10-000i-0900000000-fbe0ef1ab0631732ca65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Positive-QTOF	splash10-0lkc-9400000000-1c91ff137d77ced5dfae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 10V, Negative-QTOF	splash10-000i-0900000000-fdf01b1b0ef9646cc255	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Negative-QTOF	splash10-000i-0900000000-d6b8167a7ec0e5d26bd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Negative-QTOF	splash10-014i-9700000000-bd0ea8faaba9119be5c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 10V, Positive-QTOF	splash10-000i-0900000000-da43c78e641063c2c6a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Positive-QTOF	splash10-05n3-6900000000-febf44042e5179c81299	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Positive-QTOF	splash10-00or-9100000000-3b93364c265af08fbb1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 10V, Negative-QTOF	splash10-000i-0900000000-3d153ee27562ca42735c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Negative-QTOF	splash10-000i-0900000000-a9acebea1052a89fdace	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Negative-QTOF	splash10-014i-8900000000-5b813b82cd604f523c28	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008877

KNApSAcK ID

Not Available

Chemspider ID

21105884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

81221

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1107541

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Methoxy-2,4-dimethylbenzene (HMDB0032149)

MOL for HMDB0032149 (1-Methoxy-2,4-dimethylbenzene)

3D MOL for HMDB0032149 (1-Methoxy-2,4-dimethylbenzene)

3D SDF for HMDB0032149 (1-Methoxy-2,4-dimethylbenzene)

3D-SDF for HMDB0032149 (1-Methoxy-2,4-dimethylbenzene)

PDB for HMDB0032149 (1-Methoxy-2,4-dimethylbenzene)

3D PDB for HMDB0032149 (1-Methoxy-2,4-dimethylbenzene)

SMILES for HMDB0032149 (1-Methoxy-2,4-dimethylbenzene)

INCHI for HMDB0032149 (1-Methoxy-2,4-dimethylbenzene)

Structure for HMDB0032149 (1-Methoxy-2,4-dimethylbenzene)

3D Structure for HMDB0032149 (1-Methoxy-2,4-dimethylbenzene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra