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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:38:28 UTC

Update Date

2023-02-21 17:28:32 UTC

HMDB ID

HMDB0041009

Secondary Accession Numbers

HMDB41009

Metabolite Identification

Common Name

7-Methyl-2-benzofurancarboxaldehyde

Description

7-Methyl-2-benzofurancarboxaldehyde belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 7-Methyl-2-benzofurancarboxaldehyde.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.090   1.509   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    8    9                                                       
CONECT    6    9   11                                                       
CONECT    7    1    3   10                                                  
CONECT    8    4    5   10                                                  
CONECT    9    5    6   12                                                  
CONECT   10    7    8   12                                                  
CONECT   11    6                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₈O₂

Average Molecular Weight

160.1693

Monoisotopic Molecular Weight

160.0524295

IUPAC Name

7-methyl-1-benzofuran-2-carbaldehyde

Traditional Name

7-methyl-1-benzofuran-2-carbaldehyde

CAS Registry Number

57897-70-8

SMILES

CC1=C2OC(C=O)=CC2=CC=C1

InChI Identifier

InChI=1S/C10H8O2/c1-7-3-2-4-8-5-9(6-11)12-10(7)8/h2-6H,1H3

InChI Key

JXPVJVSXZDJGIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Aryl-aldehyde
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041009)
Cytoplasm (HMDB: HMDB0041009)

Source

Exogenous

Exogenous (HMDB: HMDB0041009)

Food

Food (HMDB: HMDB0041009)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041009)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	58 - 59 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	448.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.14	ALOGPS
logP	2.28	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	46.4 m³·mol⁻¹	ChemAxon
Polarizability	16.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	132.874	31661259
DarkChem	[M-H]-	131.113	31661259
DeepCCS	[M+H]+	134.488	30932474
DeepCCS	[M-H]-	131.691	30932474
DeepCCS	[M-2H]-	167.869	30932474
DeepCCS	[M+Na]+	143.351	30932474
AllCCS	[M+H]+	130.9	32859911
AllCCS	[M+H-H2O]+	126.2	32859911
AllCCS	[M+NH4]+	135.2	32859911
AllCCS	[M+Na]+	136.5	32859911
AllCCS	[M-H]-	130.6	32859911
AllCCS	[M+Na-2H]-	131.0	32859911
AllCCS	[M+HCOO]-	131.6	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. Predicted by Afia on May 17, 2022.	4.27 minutes	32390414
Predicted by Siyang on May 30, 2022	15.6715 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1643.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	600.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	231.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	392.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	574.0 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	674.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	201.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1297.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	493.4 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	1348.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	424.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	522.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	503.8 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	71.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Methyl-2-benzofurancarboxaldehyde	CC1=C2OC(C=O)=CC2=CC=C1	2406.9	Standard polar	33892256
7-Methyl-2-benzofurancarboxaldehyde	CC1=C2OC(C=O)=CC2=CC=C1	1428.3	Standard non polar	33892256
7-Methyl-2-benzofurancarboxaldehyde	CC1=C2OC(C=O)=CC2=CC=C1	1453.1	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 - 7-Methyl-2-benzofurancarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1900000000-9e08694aa88a5adde484	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 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 - 7-Methyl-2-benzofurancarboxaldehyde 10V, Positive-QTOF	splash10-03di-0900000000-2fb2b6d574d8932a880f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Positive-QTOF	splash10-03di-0900000000-52137a7f12e4f358c250	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Positive-QTOF	splash10-014r-9500000000-b4ca2ca3bcbbd1db6d16	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 10V, Negative-QTOF	splash10-0a4i-0900000000-a2dc0d3c0b8a3b8cd422	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Negative-QTOF	splash10-0a59-0900000000-9fa065fe24461bc47e2e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Negative-QTOF	splash10-0a59-1900000000-234383921699d7cedbc1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 10V, Positive-QTOF	splash10-01q9-0900000000-d6d9605a49c2baeb1b1a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Positive-QTOF	splash10-05o0-0900000000-e084f5772e6f2a28cb26	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Positive-QTOF	splash10-00mo-9100000000-61a7ca0b481b09be40d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 10V, Negative-QTOF	splash10-001i-0900000000-c0c4b3e04b2d5dbfb725	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Negative-QTOF	splash10-001i-0900000000-c0c4b3e04b2d5dbfb725	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Negative-QTOF	splash10-001i-2900000000-8e482c160fc399f0dbe4	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

Cytoplasm
Extracellular

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

FDB020871

KNApSAcK ID

Not Available

Chemspider ID

8686554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10511153

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1075191

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 7-Methyl-2-benzofurancarboxaldehyde (HMDB0041009)

MOL for HMDB0041009 (7-Methyl-2-benzofurancarboxaldehyde)

3D MOL for HMDB0041009 (7-Methyl-2-benzofurancarboxaldehyde)

3D SDF for HMDB0041009 (7-Methyl-2-benzofurancarboxaldehyde)

3D-SDF for HMDB0041009 (7-Methyl-2-benzofurancarboxaldehyde)

PDB for HMDB0041009 (7-Methyl-2-benzofurancarboxaldehyde)

3D PDB for HMDB0041009 (7-Methyl-2-benzofurancarboxaldehyde)

SMILES for HMDB0041009 (7-Methyl-2-benzofurancarboxaldehyde)

INCHI for HMDB0041009 (7-Methyl-2-benzofurancarboxaldehyde)

Structure for HMDB0041009 (7-Methyl-2-benzofurancarboxaldehyde)

3D Structure for HMDB0041009 (7-Methyl-2-benzofurancarboxaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra