Results for:
chemical Classification: aldehydes

4-hydroxybenzaldehyde

Mass-Spectra

Compound Details

Synonymous names

4-hydroxybenzaldehyde

p-Hydroxybenzaldehyde

123-08-0

4-Formylphenol

p-Formylphenol

Benzaldehyde, 4-hydroxy-

p-Oxybenzaldehyde

Parahydroxybenzaldehyde

4-Hydroxy benzaldehyde

Benzaldehyde, p-hydroxy-

4-HYDROXY-BENZALDEHYDE

USAF M-6

MFCD00006939

NSC 2127

p-Hydroxy-benzaldehyde

Para-Hydroxybenzaldehyde

4-Hydroxybenzenecarbonal

4-Hydroxybenzaldehyde-d5

CHEMBL14193

65581-83-1

CHEBI:17597

NSC-2127

O1738X3Y38

4-formyl phenol

EINECS 204-599-1

BRN 0471352

AI3-15366

CCRIS 8911

PARA-HYDROXY BENZALDEHYDE

4-formyl-phenol

UNII-O1738X3Y38

4hydroxybenzaldehyde

p-hydroxibezaldehyde

p-hydroxybenzaldehye

4-Hydroxybenzaldehyde; Bisoprolol Fumarate Imp. S (EP); Bisoprolol Imp. S (EP); Bisoprolol Fumarate Impurity S; Bisoprolol Impurity S

4-hydoxybenzaldehyde

4-hydroxybenzaldehyd

4-hydroxybezaldehyde

4-Hydroxybenzaldehye

4-hydroxibenzaldehyde

4-hydroxylbenzaldehyde

p-hydroxy benzaldehyde

4--hydroxybenzaldehyde

p-hydroxyl benzaldehyde

4-hydroxyl benzaldehyde

4-hydroxy- benzaldehyde

PYRILAMINE_met038

WLN: VHR DQ

bmse000259

bmse000582

bmse010005

SCHEMBL37193

4-Hydroxybenzaldehyde, 98%

4-08-00-00251 (Beilstein Handbook Reference)

BIDD:ER0339

p-Hydroxybenzaldehyde, Pract.

4-Hydroxybenzaldehyde, >=97%

DTXSID8059552

FEMA NO. 3984

HYDROXYBENZALDEHYDE [INCI]

NSC2127

1k03

P-HYDROXYBENZALDEHYDE [MI]

BCP26952

CS-D1179

HY-Y0313

STR00705

4-HYDROXYBENZALDEHYDE [FHFI]

4-Hydroxybenzaldehyde, >=97%, FG

BDBM50177411

BR1235

s6008

STK188428

AKOS000119184

AC-2984

AM10667

DB03560

MCULE-3788300475

PS-3635

NCGC00188243-01

NCGC00188243-02

4-Hydroxybenzaldehyde, analytical standard

BP-30158

SY003489

4-Hydroxybenzaldehyde, >=95.0% (HPLC)

DB-003763

H0198

NS00014566

EN300-18030

A15180

C00633

H-3800

AB-131/40191192

BISOPROLOL FUMARATE IMPURITY S [EP IMPURITY]

Q1953888

4-Hydroxybenzaldehyde, Vetec(TM) reagent grade, 95%

Z57127520

F2190-0635

InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9

p-Hydroxybenzaldehyde;4-Formylphenol;p-Formylphenol;Bisoprolol Fumarate EP Impurity S

Microorganism:

Yes

IUPAC name

4-hydroxybenzaldehyde

SMILES

C1=CC(=CC=C1C=O)O

Inchi

InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

Formula

C₇H₆O₂

PubChem ID

126

Molweight

122.12

LogP

1.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids benzaldehydes alcohols phenols aldehydes aromatic aldehydes aromatic compounds

CHEBI-ID

17597

Supernatural-ID

SN0324542

mVOC Specific Details

Boiling Point

Degree	Reference
310 °C	PhysProp

MS-Links

MS-MS Spectrum 19320

MS-MS Spectrum 22322

MS-MS Spectrum 22323

MS-MS Spectrum 202352

MS-MS Spectrum 202351

MS-MS Spectrum 12647

1D-NMR-Links

1D NMR Spectrum 4084

1D NMR Spectrum 3819

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002063

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008441

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009557

Massbank Spectrum MSBNK-GL_Sciences_Inc-GLS00054

Massbank Spectrum MSBNK-MetaboLights-ML001651

Massbank Spectrum MSBNK-Osaka_Univ-OUF00424

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis		soil	Chen et al. 2008
Eukaryota	Bjerkandera Adusta	n/a	NA	Lapadatescu et al. 2000

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	Luria-Bertani (LB)	activated charcoral trap	no
Eukaryota	Bjerkandera Adusta	n/a	The culture media were extracted with dichloromethane or with ethyl acetate. The solutions were dried over anhydrous sodium sulfate, and concentrated under N2 stream. The concentrates were analyzed by gas chromatography (GC)-mass spectrometry (MS)	no

Acetaldehyde

Mass-Spectra

Compound Details

Synonymous names

acetaldehyde

ethanal

75-07-0

acetic aldehyde

ethyl aldehyde

Acetaldehyd

Acetylaldehyde

aldehyde

Aldeide acetica

Octowy aldehyd

Aldehyde acetique

Ethylaldehyde

Azetaldehyd

Acetic ethanol

RCRA waste number U001

NSC 7594

acetaldehydes

NCI-C56326

Acetaldehyde (natural)

FEMA No. 2003

CCRIS 1396

HSDB 230

ACETYL GROUP

ethaldehyde

CHEBI:15343

UNII-GO1N1ZPR3B

GO1N1ZPR3B

AI3-31167

EINECS 200-836-8

MFCD00006991

UN1089

DTXSID5039224

CH3CHO

NSC-7594

DTXCID202

ethanone

NSC7594

EC 200-836-8

ACETALDEHYDE (IARC)

ACETALDEHYDE [IARC]

ACETALDEHYDE (USP-RS)

ACETALDEHYDE [USP-RS]

Acetaldehyd [German]

Acetaldehido

Octowy aldehyd [Polish]

Aldeide acetica [Italian]

Aldehyde acetique [French]

Acetic aldehyde; Ethanal; Ethyl aldehyde; NSC 7594

RCRA waste no. U001

Acetaldehyde, >=99%, meets FCC analytical specification

acetaldhyde

acetoaldehyde

Acetaldeyde

Acetehyde

acetic hydride

ethan-1-one

8 - Formaldehyde

Acetaldehyde1501

MeCHO

Acetaldehyde Phenolic

ACETALD

CH2CHO

ACETALDEHYDE [MI]

ACETALDEHYDE [FCC]

bmse000647

Epitope ID:145667

ACETALDEHYDE [FHFI]

ACETALDEHYDE [HPUS]

ACETALDEHYDE [HSDB]

ACETALDEHYDE [INCI]

WLN: VH1

Pesticide Code: 202300

ACETALDEHYDE [WHO-DD]

Acetaldehyde, >=99%, FG

BIDD:ER0621

Acetaldehyde, >=99%, FCC

CHEMBL170365

GTPL6277

Acetaldehyde, analytical standard

CHEBI:16571

DTXSID30185596

STR01382

Tox21_202479

Acetaldehyde, natural, >=99%, FG

Acetaldehyde, ReagentPlus(R), 99%

STL264249

AKOS000120180

Acetaldehyde 1000 microg/mL in Water

MCULE-6800925955

UN 1089

Acetaldehyde, ACS reagent, >=99.5%

CAS-75-07-0

Acetaldehyde, >=99%, FCC, stabilized

NCGC00091753-01

NCGC00260028-01

Acetaldehyde 1000 microg/mL in Methanol

InChI=1/C2H4O/c1-2-3/h2H,1H

Acetaldehyde, >=90.0%, SAJ first grade

Acetaldehyde [UN1089] [Flammable liquid]

NS00010070

EN300-19152

C00084

D78540

Q61457

Acetaldehyde, ReagentPlus(R), >=99.0% (GC)

A838317

BRD-K77914232-001-01-3

Q57695648

Acetaldehyde, puriss. p.a., anhydrous, >=99.5% (GC)

F2190-0651

Flavor and Extract Manufacturers' Association Number 2003

Acetaldehyde, United States Pharmacopeia (USP) Reference Standard

puriss. p.a., anhydrous, inverted exclamation markY99.5% (GC)

VINYL ALCOHOL (FROM ALCOHOLYSIS OR HYDROLYSIS OF VINYL ACETATE UNITS)

Microorganism:

Yes

IUPAC name

acetaldehyde

SMILES

CC=O

Inchi

InChI=1S/C2H4O/c1-2-3/h2H,1H3

Formula

C₂H₄O

PubChem ID

177

Molweight

44.05

LogP

-0.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

15343

Supernatural-ID

SN0147894

mVOC Specific Details

Boiling Point

Degree	Reference
20.8 °C peer reviewed

Volatilization

The Henry's Law constant for acetaldehyde is 6.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that acetaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 11 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.3 days(SRC). Acetaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 902 mm Hg(3).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-23 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Boublik T et al; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci. Publ p. 125 (1984)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of acetaldehyde can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that acetaldehyde is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Feb 21, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
902 mm Hg at 25 deg C;758 mm Hg at 20 deg C	Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984., p. 125

MS-Links

MS-MS Spectrum 22671

MS-MS Spectrum 1380 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 21121

MS-MS Spectrum 21120

MS-MS Spectrum 21119

MS-MS Spectrum 1379 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 22672

MS-MS Spectrum 22670

MS-MS Spectrum 1378 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-Links

GC-MS Spectrum 3167

1D-NMR-Links

1D NMR Spectrum 3310 - 50.18 MHz 13C NMR

1D NMR Spectrum 4729

1D NMR Spectrum 2611 - JEOL 300 MHz 1H NMR

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Escherichia Coli	NA	NA	Allardyce et al. 2006
Prokaryota	Escherichia Coli	NA	NA	Allardyce et al. 2006
Prokaryota	Escherichia Coli	NA	NA	Scotter et al. 2006
Prokaryota	Neisseria Meningitidis	NA	NA	Allardyce et al. 2006
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Allardyce et al. 2006
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Allardyce et al. 2006
Prokaryota	Staphylococcus Aureus	NA	NA	Allardyce et al. 2006
Prokaryota	Staphylococcus Aureus	NA	NA	Thorn et al. 2011
Prokaryota	Staphylococcus Aureus	NA	NA	Dryahina et al. 2016
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Dryahina et al. 2016
Prokaryota	Streptococcus Pneumoniae	NA	NA	Allardyce et al. 2006
Prokaryota	Streptococcus Pneumoniae	NA	NA	Allardyce et al. 2006
Prokaryota	Streptococcus Pneumoniae	NA	NA	Scotter et al. 2006
Prokaryota	Staphylococcus Aureus	NA	NA	Jia et al. 2010
Prokaryota	Haemophilus Influenzae	NA	NA	Filipiak et al. 2012
Prokaryota	Staphylococcus Aureus	NA	NA	Filipiak et al. 2012
Prokaryota	Streptococcus Pneumoniae	NA	NA	Filipiak et al. 2012
Prokaryota	Mycobacterium Bovis	NA	NA	McNerney et al. 2012
Eukaryota	Saccharomyces Cerevisiae		NA	Caballero Ortiz et al. 2018
Eukaryota	Fusarium Oxysporum		onion	Wang et al. 2018
Eukaryota	Fusarium Proliferatum		onion	Wang et al. 2018
Eukaryota	Aspergillus Flavus		ITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, Italy	Josselin et al. 2021
Prokaryota	Serratia Myotis	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Streptococcus Pyogenes		National Collection of Type Cultures	Slade et al. 2022
Eukaryota	Tuber Brumale	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Prokaryota	Staphylococcus Aureus		National collection of type cultures (NCTC) UK	Tait et al. 2014
Eukaryota	Tuber Simonea	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Rufum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Mesentericum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Melanosporum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Brumale	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Aestivum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Trichoderma Sp.	Inhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.	NA	Stotzky and Schenck 1976
Eukaryota	Saccharomyces Cerevisiae	Inhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.	NA	Stotzky and Schenck 1976
Eukaryota	Puccinia Graminis	Inhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.	NA	Stotzky and Schenck 1976
Prokaryota	Escherichia Coli	n/a	NA	Bunge et al. 2008
Prokaryota	Shigella Flexneri	n/a	NA	Bunge et al. 2008
Prokaryota	Salmonella Enterica	n/a	NA	Bunge et al. 2008
Eukaryota	Candida Tropicalis	n/a	NA	Bunge et al. 2008
Eukaryota	Tuber Oligospermum	n/a	Prof. Mattia Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Muscodor Crispans	n/a	NA	Mitchell et al. 2010
Prokaryota	Streptococcus Uberis		milk of cows	Hettinga et al. 2008
Prokaryota	Streptococcus Dysgalactiae		milk of cows	Hettinga et al. 2008
Prokaryota	Coagulase-negative Staphylococci		milk of cows	Hettinga et al. 2008
Eukaryota	Amylostereum Sp.		NA	Madden 1968
Eukaryota	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Eukaryota	Penicillium Camemberti		NA	Larsen 1998
Eukaryota	Penicillium Caseifulvum		NA	Larsen 1998
Eukaryota	Pleurotus Ostreatus	na	widespread in many temperate and subtropical forests throughout the world, saprobe	Lo Cantore et al. 2015
Eukaryota	Tuber Borchii	na	na	Splivallo and Ebeler 2015
Eukaryota	Tuber Mesentericum	None	None	March et al. 2006
Eukaryota	Tuber Melanosporum	None	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Saccharomyces Eubayanus	NA	NA	Mardones et al. 2020
	Saccharomyces Cerevisiae			Qin et al. 2024
	Lactiplantibacillus Plantarum			Chen et al. 2023
	Microbacterium			Ballot et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Escherichia Coli	human blood	SIFT-MS	no
Prokaryota	Escherichia Coli	BacT/ALERT FA	SIFT-MS	no
Prokaryota	Neisseria Meningitidis	human blood	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	human blood	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	human blood	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BacT/ALERT FA	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	TYE	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Streptococcus Pneumoniae	human blood	SIFT-MS	no
Prokaryota	Streptococcus Pneumoniae	BacT/ALERT FA	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SPME/GC-MS	no
Prokaryota	Haemophilus Influenzae	Tryptic soya supp. factors X&V	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	tryptic soy broth	TD/GC-MS	no
Prokaryota	Streptococcus Pneumoniae	Tryptic soya	TD/GC-MS	no
Prokaryota	Mycobacterium Bovis	LG + glycerol	TD/GC-MS and SIFT-MS	no
Eukaryota	Saccharomyces Cerevisiae	medium malt extract agar ± Sucrose	HS-SPME, GC-MS	no
Eukaryota	Fusarium Oxysporum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Eukaryota	Fusarium Proliferatum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Eukaryota	Aspergillus Flavus	SNA media	SPME/GC-MS	no
Prokaryota	Serratia Myotis	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Streptococcus Pyogenes	TS agar/blood agar	HS-SPME/GC-MS	no
Eukaryota	Tuber Brumale	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Staphylococcus Aureus	Mueller Hinton broth	GC-MS(HPwax)	no
Eukaryota	Tuber Simonea	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Rufum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Mesentericum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Melanosporum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Brumale	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Aestivum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Trichoderma Sp.	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	n/a	n/a	no
Eukaryota	Puccinia Graminis	n/a	n/a	no
Prokaryota	Escherichia Coli	n/a	n/a	no
Prokaryota	Shigella Flexneri	n/a	n/a	no
Prokaryota	Salmonella Enterica	n/a	n/a	no
Eukaryota	Candida Tropicalis	n/a	n/a	no
Eukaryota	Tuber Oligospermum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Muscodor Crispans	potato dextrose agar	SPME-GC-MS	no
Prokaryota	Streptococcus Uberis		GCMS DSQ	no
Prokaryota	Streptococcus Dysgalactiae		GCMS DSQ	no
Prokaryota	Coagulase-negative Staphylococci		GCMS DSQ	no
Eukaryota	Amylostereum Sp.			no
Eukaryota	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Eukaryota	Penicillium Camemberti			no
Eukaryota	Penicillium Caseifulvum			no
Eukaryota	Pleurotus Ostreatus	MEA	SPME-GC	no
Eukaryota	Tuber Borchii	na	SPME-GC/MS/O); GC-R	yes
Eukaryota	Tuber Mesentericum	None	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Melanosporum	None	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Saccharomyces Eubayanus	beer wort	HS‐GC‐FID	no
	Saccharomyces Cerevisiae	fermentation of mulberry wine	HS-SPME-GC-MS	no
	Lactiplantibacillus Plantarum	fermentation of ginkgo kernel juice	GC-IMS	no
	Microbacterium	tryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)	GC-QQQ-MS	no

Benzaldehyde

Mass-Spectra

Compound Details

Synonymous names

benzaldehyde

100-52-7

Benzoic aldehyde

Phenylmethanal

Benzenecarboxaldehyde

Benzenecarbonal

Benzenemethylal

Benzaldehyde FFC

Benzene carbaldehyde

Benzene carboxaldehyde

benzanoaldehyde

Benzylaldehyde

Benzoyl hydride

NCI-C56133

Benzoic acid aldehyde

FEMA No. 2127

Caswell No. 076

Phenylformaldehyde

Benzaldehyde (natural)

NSC 7917

Benzadehyde

Benzyaldehyde

CCRIS 2376

HSDB 388

NSC-7917

EINECS 202-860-4

UNII-TA269SD04T

Benzaldehyde-carbonyl-13C

Benzaldehyde [NF]

EPA Pesticide Chemical Code 008601

Benzaldehyde-formyl-d

TA269SD04T

Benzaldehyde-alpha-d1

DTXSID8039241

CHEBI:17169

AI3-09931

MFCD00003299

8013-76-1

Benzaldehyde, methyl-

CHEMBL15972

DTXCID90134

NSC7917

EC 202-860-4

Phenylmethanal benzenecarboxaldehyde

Benzaldehyde (NF)

NCGC00091819-01

NCGC00091819-02

BENZALDEHYDE (II)

BENZALDEHYDE [II]

BENZALDEHYDE (MART.)

BENZALDEHYDE [MART.]

benzaldehyd

Benzaldhyde

BENZALDEHYDE (USP IMPURITY)

BENZALDEHYDE [USP IMPURITY]

BDBM50139371

CAS-100-52-7

FENTANYL IMPURITY E (EP IMPURITY)

FENTANYL IMPURITY E [EP IMPURITY]

TRIBENOSIDE IMPURITY C (EP IMPURITY)

TRIBENOSIDE IMPURITY C [EP IMPURITY]

BENZYL ALCOHOL IMPURITY A (EP IMPURITY)

BENZYL ALCOHOL IMPURITY A [EP IMPURITY]

FENTANYL CITRATE IMPURITY E (EP IMPURITY)

FENTANYL CITRATE IMPURITY E [EP IMPURITY]

AMFETAMINE SULFATE IMPURITY D (EP IMPURITY)

AMFETAMINE SULFATE IMPURITY D [EP IMPURITY]

UN1990

BENZALKONIUM CHLORIDE IMPURITY B (EP IMPURITY)

BENZALKONIUM CHLORIDE IMPURITY B [EP IMPURITY]

GLYCOPYRRONIUM BROMIDE IMPURITY F (EP IMPURITY)

GLYCOPYRRONIUM BROMIDE IMPURITY F [EP IMPURITY]

HYDROUS BENZOYL PEROXIDE IMPURITY A (EP IMPURITY)

HYDROUS BENZOYL PEROXIDE IMPURITY A [EP IMPURITY]

benzaidehyde

benzaldehvde

benzaldehye

benzaldeyde

BENZOYLL PEROXIDE HYDROUS IMPURITY A (EP IMPURITY)

BENZOYLL PEROXIDE HYDROUS IMPURITY A [EP IMPURITY]

C7H6O

phenyl-methanone

Benzene methylal

Aromatic aldehyde

Benzoylwasserstoff

(phenyl)methanone

benzenecarbaldehyde

Benzaldehyde,(S)

PhCHO

Benzene carcaboxaldehyde

2vj1

WLN: VHR

BENZALDEHYDE [MI]

SCHEMBL573

BENZALDEHYDE [FCC]

BENZALDEHYDE [FHFI]

BENZALDEHYDE [HSDB]

BENZALDEHYDE [INCI]

BENZALDEHYDE [VANDF]

ghl.PD_Mitscher_leg0.170

BENZALDEHYDE [USP-RS]

Benzaldehyde, AR, >=99%

Benzaldehyde, LR, >=99%

BIDD:ER0249

BDBM60953

Benzaldehyde, analytical standard

Ald3-H_000012

Benzaldehyde, >=98%, FG, FCC

Ald3.1-H_000160

Ald3.1-H_000479

Ald3.1-H_000798

Tox21_113069

Tox21_113244

Tox21_200634

s5574

STL194067

Benzaldehyde, for synthesis, 95.0%

AKOS000119172

Benzaldehyde [UN1990] [Class 9]

CCG-266041

MCULE-7744113682

NA 1989

Benzaldehyde, purum, >=98.0% (GC)

Benzaldehyde, ReagentPlus(R), >=99%

NCGC00091819-03

NCGC00258188-01

PS-11959

Benzaldehyde, natural, >=98%, FCC, FG

DB-023673

B2379

Benzaldehyde, SAJ special grade, >=98.0%

NS00008510

Benzaldehyde, Vetec(TM) reagent grade, 98%

Benzaldehyde 1000 microg/mL in Dichloromethane

Benzaldehyde 2000 microg/mL in Dichloromethane

Benzaldehyde, puriss. p.a., >=99.0% (GC)

C00193

C00261

D02314

A800226

Q372524

SR-01000944375

Benzaldehyde, purified by redistillation, >=99.5%

SR-01000944375-1

F1294-0144

Flavor and Extract Manufacturers' Association No. 2127

InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6

Benzaldehyde, European Pharmacopoeia (EP) Reference Standard

Benzaldehyde, United States Pharmacopeia (USP) Reference Standard

Benzaldehyde, Pharmaceutical Secondary Standard; Certified Reference Material

Microorganism:

Yes

IUPAC name

benzaldehyde

SMILES

C1=CC=C(C=C1)C=O

Inchi

InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

Formula

C₇H₆O

PubChem ID

240

Molweight

106.12

LogP

1.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids aldehydes aromatic compounds aromatic aldehydes benzaldehydes

CHEBI-ID

17169

Supernatural-ID

SN0135798

mVOC Specific Details

Boiling Point

Degree	Reference
178.7 °C peer reviewed

Volatilization

The Henry's Law constant for benzaldehyde is 2.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that benzaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 1.5 days (SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 14 days(SRC). Benzaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.27 mm Hg at 25 deg C(3).
Literature: (1) Betterton EA, Hoffmann MR; Environ Sci Technol 22: 1415-8 (1988) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ambrose D et al; J Chem Therm 7: 1143-57 (1975)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of benzaldehyde can be estimated to be 11(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzaldehyde is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 30, 2016: http://www2.epa.gov/tsca-screening-tools/ (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
1.27 mm Hg at 25 deg C	Ambrose D et al; J Chem Therm 7: 1143-57 (1975)

MS-Links

MS-MS Spectrum 2473 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2472 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 20462

MS-MS Spectrum 2474 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 6103 - EI-B (HITACHI M-68) Positive

MS-MS Spectrum 226368

MS-MS Spectrum 6102 - EI-B (JEOL JMS-01-SG-2) Positive

MS-MS Spectrum 6104 - EI-B (JEOL JMS-D-3000) Positive

MS-MS Spectrum 20464

MS-MS Spectrum 6105 - EI-B (HP 5970) Positive

1D-NMR-Links

1D NMR Spectrum 2036 - Bruker 600 MHz 1H NMR

1D NMR Spectrum 4018

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003416

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003547

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004667

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008775

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS000801

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Ahmed et al. 2023
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Eukaryota	Aspergillus Niger	NA	NA	Costa et al. 2016
Eukaryota	Candida Albicans	NA	NA	Costa et al. 2016
Eukaryota	Penicillium Chrysogenum	NA	NA	Costa et al. 2016
Prokaryota	Streptococcus Pneumoniae	NA	NA	Mellors et al. 2018
Prokaryota	Staphylococcus Aureus	NA	NA	Filipiak et al. 2012
Eukaryota	Agaricus Essettei		NA	Rapior et al. 2002
Eukaryota	Candida Albicans		NA	Karami et al. 2017
Prokaryota	Escherichia Coli		NA	Karami et al. 2017
Prokaryota	Staphylococcus Aureus		NA	Karami et al. 2017
Prokaryota	Bacillus Subtilis		NA	Gao et al. 2018
Eukaryota	Fusarium Culmorum		NA	Schmidt et al. 2018
Eukaryota	Hypoxylon Invadens		NA	Dickschat et al. 2018
Eukaryota	Fusarium Acuminatum		roots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticum	Schenkel et al. 2018
Eukaryota	Fusarium Oxysporum		roots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticum	Schenkel et al. 2018
Eukaryota	Polyporus Tuberaster		NA	Kawabe et al. 1994
Prokaryota	Bacillus Subtilis	antibacterial activity against growth of Ralstonia solanacearum	Plant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New Delhi	Kashyap et al. 2022
Prokaryota	Pseudomonas Fluorescens	antibacterial activity against growth of Ralstonia solanacearum	Plant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New Delhi	Kashyap et al. 2022
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Prokaryota	Bacillus Amyloliquefaciens		commercial strain	Heenan-Daly et al. 2021
Prokaryota	Bacillus Toyonensis	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Serratia Myotis		isolate from Irish potato soils	Heenan-Daly et al. 2021
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Escherichia Coli		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Paenibacillus Polymyxa	antifungal effects against Rhizopus stolonifer	isolated from an ancient tree Cryptomeria fortune and deposited in China General Microbiological Culture Collection Center (CGMCC No. 15733)	Wu et al. 2020
Prokaryota	Stenotrophomonas Maltophilia	antifungal activity against Colletotrichum nymphaeae	isolated from the healthy strawberry leaf in Kamyaran, Kurdistan province	Alijani et al. 2020
Prokaryota	Bacillus Velezensis	inhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 101	NA	Calvo et al. 2020
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Erwinia Amylovora	enhances Arabidopsis thaliana shoot and root growth	bacterial collection of the Lab	Parmagnani et al. 2023
Prokaryota	Lactobacillus Plantarum	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Prokaryota	Bacillus Sp.	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Alcaligenes Faecalis	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Arthrobacter Nitroguajacolicus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Lysobacter Gummosus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Sporosarcina Ginsengisoli	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Octadecabacter Sp.	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Stigmatella Aurantiaca	n/a	NA	Dickschat et al. 2005_5
Prokaryota	Lactobacillus Casei	n/a	NA	Tracey and Britz 1989
Prokaryota	Lactobacillus Plantarum	n/a	NA	Tracey and Britz 1989
Prokaryota	Pediococcus Damnosus	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Cremoris	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Dextranicum	n/a	NA	Tracey and Britz 1989
Prokaryota	Lactococcus Lactis	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Mesenteroides	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Paramesenteroides	n/a	NA	Tracey and Britz 1989
Prokaryota	Oenococcus Oeni	n/a	NA	Tracey and Britz 1989
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Eukaryota	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Excavatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Panniferum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Bjerkandera Adusta	n/a	NA	Lapadatescu et al. 2000
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Eukaryota	Ascocoryne Sarcoides	n/a	NA	Mallette et al. 2012
Eukaryota	Trichoderma Viride	n/a	NA	Wheatley et al. 1997
Prokaryota	Burkholderia Sp.	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Prokaryota	Paenibacillus Sp.	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Prokaryota	Bacillus Amyloliquefaciens		Agriculture University of Nanjing, China	Tahir et al. 2017
Prokaryota	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Eukaryota	Pleurotus Ostreatus		NA	Beltran-Garcia et al. 1997
Eukaryota	Fomes Fomentarius		NA	Fäldt et al. 1999
Eukaryota	Penicillium Sp.		NA	Takeuchi et al. 2012
Eukaryota	Fusarium Sp.		NA	Takeuchi et al. 2012
Eukaryota	Botrytis Sp.		NA	Kikuchi et al. 1983
Eukaryota	Aspergillus Sp.		NA	Takeuchi et al. 2012
Prokaryota	Thermomonospora Fusca	na	soil	Wilkins 1996
Prokaryota	Pseudomonas Fluorescens	promotes volatile oil accumulation, activating plant defense	from geo-authentic Atractylodes lancea	Zhou et al. 2016
Prokaryota	Pseudomonas Veronii	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Syringae	na	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Jessenii	na	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Lactobacillus Helveticus	na	yoghurt	Pogačić et al. 2016
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Chryseobacterium Sp.	na	na	Tyc et al. 2015
Prokaryota	Tsukamurella Sp.	na	na	Tyc et al. 2015
Prokaryota	Janthinobacterium Sp.	na	na	Tyc et al. 2015
Eukaryota	Piptoporus Betulinus	na	Sachsenwald near Hamburg	Rösecke et al. 2000
Eukaryota	Fomitopsis Pinicola	na	Germany	Rösecke et al. 2000
Eukaryota	Trametes Suaveolens	na	near ZachersmÃ¼hle, GÃ¶ppingen, southern Germany	Rösecke et al. 2000
Eukaryota	Pleurotus Eryngii	na	na	Usami et al. 2014
Eukaryota	Pleurotus Cystidiosus	na	na	Usami et al. 2014
Prokaryota	Streptococcus Pneumoniae		clinic	Preti et al. 2009
Prokaryota	Haemophilus Influenzae		clinic	Preti et al. 2009
Prokaryota	Branhamella Catarrhalis		clinic	Preti et al. 2009
Eukaryota	Bjerkandera Adusta		NA	Spinnler at al. 1994
Eukaryota	Tuber Melanosporum	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Eukaryota	Tuber Indicum	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Fructicola	NA	NA	Ljunggren et al. 2019
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
Eukaryota	Aureobasidium Pullulans	NA	NA	Mozūraitis et al. 2022
Eukaryota	Cryptococcus Wieringae	NA	NA	Mozūraitis et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Kudriavzevii	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Fermentans	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Kluyveri	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Membranifaciens	NA	NA	Mozūraitis et al. 2022
Eukaryota	Saccharomyces Paradoxus	NA	NA	Mozūraitis et al. 2022
Eukaryota	Torulaspora Delbrueckii	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Anomala	NA	NA	Mozūraitis et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Mozūraitis et al. 2022
Prokaryota	Staphylococcus Equorum	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Pseudomonas Segetis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021
Prokaryota	Psychrobacillus Vulpis	NA	NA	Toral et al. 2021
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Shi et al. 2022
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
Eukaryota	Saccharomyces Eubayanus	NA	NA	Urbina et al. 2020
Eukaryota	Meyerozyma Guilliermondii	NA	NA	Zhao et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Zhao et al. 2022
Eukaryota	Saccharomycopsis Vini	NA	NA	Zhao et al. 2022
Eukaryota	Saturnispora Diversa	NA	NA	Zhao et al. 2022
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Zhao et al. 2022
	Meyerozyma Guilliermondii			Xiong et al. 2023
	Lentinula Edodes			Geng et al. 2024
	Lactiplantibacillus Plantarum			Chen et al. 2023
	Bacillus Thuringiensis			Koilybayeva et al. 2023
	Bacillus Acidiproducens			Koilybayeva et al. 2023
	Bacillus Cereus			Koilybayeva et al. 2023
	Bacillus Safensis			Koilybayeva et al. 2023
	Lactobacillus Plantarum			Ma et al. 2023
	Citrobacter Freundii			Tallon et al. 2023
	Enterobacter Agglomerans			Tallon et al. 2023
	Enterobacter Cloacae			Tallon et al. 2023
	Klebsiella Oxytoca			Tallon et al. 2023
	Saccharomyces Cerevisiae			Peng et al. 2023
	Staphylococcus Aureus			Wang et al. 2023
	Pediococcus Acidilactici			Mockus et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	NB	TD/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Eukaryota	Aspergillus Niger	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Candida Albicans	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Penicillium Chrysogenum	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Prokaryota	Streptococcus Pneumoniae	Modified Lacks Media	SPME/GCxGC-MS	no
Prokaryota	Staphylococcus Aureus	tryptic soy broth	TD/GC-MS	no
Eukaryota	Agaricus Essettei		hydro-destillation, solvent extraction, GC-MS	no
Eukaryota	Candida Albicans	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Escherichia Coli	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Staphylococcus Aureus	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Bacillus Subtilis	Luria-Bertani (LB) agar	HS / SPME / GC-MS	no
Eukaryota	Fusarium Culmorum	King`s B agar	UPLC-MS	no
Eukaryota	Hypoxylon Invadens	YMG medium	CSLA-GCMS	yes
Eukaryota	Fusarium Acuminatum	Malt extract	SPME, GC-MS	yes
Eukaryota	Fusarium Oxysporum	Malt extract	SPME, GC-MS	yes
Eukaryota	Polyporus Tuberaster	PGY	GC-MS	no
Prokaryota	Bacillus Subtilis	LB agar	GC-MS	no
Prokaryota	Pseudomonas Fluorescens	LB agar	GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	yes
Prokaryota	Bacillus Amyloliquefaciens	TSB media	SPME/GC-MS	no
Prokaryota	Bacillus Toyonensis	TSB media, MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Serratia Myotis	TSB media	SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	LB agar and M49 (minimal) media	SPME/GC-MS	yes
Prokaryota	Stenotrophomonas Maltophilia	NA media	GC-MS	no
Prokaryota	Bacillus Velezensis	MOLP media	SPME/GC-MS	yes
Prokaryota	Staphylococcus Epidermidis	MHB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Erwinia Amylovora		SBSE/GC-MS	no
Prokaryota	Lactobacillus Plantarum	n/a	n/a	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Alcaligenes Faecalis	n/a	n/a	no
Prokaryota	Arthrobacter Nitroguajacolicus	n/a	n/a	no
Prokaryota	Lysobacter Gummosus	n/a	n/a	no
Prokaryota	Sporosarcina Ginsengisoli	n/a	n/a	no
Prokaryota	Bacillus Simplex	n/a	n/a	no
Prokaryota	Bacillus Subtilis	n/a	n/a	no
Prokaryota	Bacillus Weihenstephanensis	n/a	n/a	no
Prokaryota	Microbacterium Oxydans	n/a	n/a	no
Prokaryota	Streptomyces Lateritius	n/a	n/a	no
Prokaryota	Serratia Marcescens	n/a	n/a	no
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	n/a	no
Prokaryota	Octadecabacter Sp.	n/a	n/a	no
Prokaryota	Stigmatella Aurantiaca	n/a	n/a	no
Prokaryota	Lactobacillus Casei	n/a	n/a	no
Prokaryota	Pediococcus Damnosus	n/a	n/a	no
Prokaryota	Leuconostoc Cremoris	n/a	n/a	no
Prokaryota	Leuconostoc Dextranicum	n/a	n/a	no
Prokaryota	Lactococcus Lactis	n/a	n/a	no
Prokaryota	Leuconostoc Mesenteroides	n/a	n/a	no
Prokaryota	Leuconostoc Paramesenteroides	n/a	n/a	no
Prokaryota	Oenococcus Oeni	n/a	n/a	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Eukaryota	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Panniferum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Melanosporum	n/a	n/a	no
Eukaryota	Bjerkandera Adusta	Minimal media plus glucose and L-phenylalanine	Extraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.	no
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Eukaryota	Ascocoryne Sarcoides	Minimal medium	PTR-MS and SPME GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract	GC/MS	no
Prokaryota	Burkholderia Sp.	TSBA	GC-Q-TOF	no
Prokaryota	Paenibacillus Sp.	TSBA	GC-Q-TOF	no
Prokaryota	Bacillus Amyloliquefaciens	LB	SPME-GC-MS	no
Prokaryota	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Prokaryota	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Eukaryota	Pleurotus Ostreatus			no
Eukaryota	Fomes Fomentarius			no
Eukaryota	Penicillium Sp.			no
Eukaryota	Fusarium Sp.			no
Eukaryota	Botrytis Sp.			no
Eukaryota	Aspergillus Sp.			no
Prokaryota	Thermomonospora Fusca	Nutrient agar CM3	GC/MS	no
Prokaryota	Pseudomonas Fluorescens	MS rooting agar	GC/MS + comparison to NIST	no
Prokaryota	Pseudomonas Veronii	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Syringae	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Jessenii	LB medium	GC/MS	yes
Prokaryota	Lactobacillus Helveticus	curd-based broth medium	GC/MS	yes
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Chryseobacterium Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no
Prokaryota	Tsukamurella Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no
Prokaryota	Janthinobacterium Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no
Eukaryota	Piptoporus Betulinus	na	GC/MS	no
Eukaryota	Fomitopsis Pinicola	na	GC/MS	no
Eukaryota	Trametes Suaveolens	na	GC/MS	no
Eukaryota	Pleurotus Eryngii	na	GC/MS, GC-O, AEDA	no
Eukaryota	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	no
Prokaryota	Streptococcus Pneumoniae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Prokaryota	Haemophilus Influenzae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Prokaryota	Branhamella Catarrhalis	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Eukaryota	Bjerkandera Adusta			no
Eukaryota	Tuber Melanosporum	None	None	yes
Eukaryota	Tuber Indicum	None	None	yes
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Metschnikowia Pulcherrima	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Fructicola	liquid YPD medium	GC-MS	no
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no
Eukaryota	Aureobasidium Pullulans	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Cryptococcus Wieringae	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Hanseniaspora Uvarum	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Kudriavzevii	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Fermentans	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Kluyveri	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Membranifaciens	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Saccharomyces Paradoxus	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Torulaspora Delbrueckii	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Anomala	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Metschnikowia Pulcherrima	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Prokaryota	Staphylococcus Equorum	MOLP	HS-SPME-GC/MS	no
Prokaryota	Staphylococcus Equorum	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Eukaryota	Wickerhamomyces Anomalus	medium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)	SPME with GC-MS	no
Eukaryota	Wickerhamomyces Anomalus	solid-state fermentation starter culture Daqu	SPME coupled with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
Eukaryota	Saccharomyces Eubayanus	beer wort	HS-SPME-GC-MS	no
Eukaryota	Meyerozyma Guilliermondii	synthetic grape juice	HS-SPME	no
Eukaryota	Saccharomyces Cerevisiae	synthetic grape juice	HS-SPME	no
Eukaryota	Saccharomycopsis Vini	synthetic grape juice	HS-SPME	no
Eukaryota	Saturnispora Diversa	synthetic grape juice	HS-SPME	no
Eukaryota	Wickerhamomyces Anomalus	synthetic grape juice	HS-SPME	no
	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no
	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no
	Lactiplantibacillus Plantarum	fermentation of ginkgo kernel juice	GC-IMS	no
	Bacillus Thuringiensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Acidiproducens	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Cereus	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Safensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Lactobacillus Plantarum	tuna cooking liquid	HS-SPME-GC/MS	no
	Citrobacter Freundii	tryptone soya broth (TSB) media	Tenax/GC/MS	no
	Enterobacter Agglomerans	tryptone soya broth (TSB) media	Tenax/GC/MS	no
	Enterobacter Cloacae	tryptone soya broth (TSB) media	Tenax/GC/MS	no
	Klebsiella Oxytoca	tryptone soya broth (TSB) media	Tenax/GC/MS	no
	Saccharomyces Cerevisiae	sea buckthorn juice	HS-SPME-GC–MS/UHPLC–MS	no
	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no
	Pediococcus Acidilactici	lentils (Lens culinaris)	SPME/ICP-MS	no

Butanal

Mass-Spectra

Compound Details

Synonymous names

butyraldehyde

butanal

123-72-8

n-butyraldehyde

Butyral

1-butanal

Butyric aldehyde

Butaldehyde

Butanaldehyde

Butylaldehyde

Butal

n-Butanal

Butalyde

Butyraldehyd

Butyl aldehyde

Aldeide butirrica

Aldehyde butyrique

Butyrylaldehyde

n-Butyl aldehyde

butan-1-al

NCI-C56291

FEMA Number 2219

NSC 62779

CCRIS 3221

HSDB 2798

n-C3H7CHO

EINECS 204-646-6

BRN 0506061

DTXSID8021513

CHEBI:15743

AI3-24198

UNII-H21352682A

MFCD00007023

NSC-62779

DTXCID601513

FEMA NO. 2219

H21352682A

BUTANAL N-BUTYRALDEHYDE

EC 204-646-6

4-01-00-03229 (Beilstein Handbook Reference)

BUTYRALDEHYDE (USP-RS)

BUTYRALDEHYDE [USP-RS]

Butyraldehyd [German]

Aldehyde butyrique [French]

Aldeide butirrica [Italian]

27789-14-6

Butyraldehyde (crude)

UN1129

Butirraldehido

butyr-aldehyde

n-Butylaldehyde

n -butyraldehyde

1-butanone

n- butanal

n-butyric aldehyde

Butanal;1-Butanal

Butyraldehyde(CZECH

Butyraldehyde, 99%

BUTYRALDEHYDE [MI]

bmse000972

BUTYRALDEHYDE [FCC]

Butyraldehyde, natural, FG

WLN: VH3

BUTYRALDEHYDE [FHFI]

BUTYRALDEHYDE [HSDB]

Butyraldehyde, >=96.0%

Pesticide Code: 202500

CHEMBL1478334

Butyraldehyde, >=99.0%, dry

BCP29795

NSC62779

Tox21_202491

STL281871

AKOS000120429

UN 1129

NCGC00091658-01

NCGC00260040-01

CAS-123-72-8

B0751

NS00007479

Butyraldehyde [UN1129] [Flammable liquid]

EN300-18029

C01412

Q410603

Butyraldehyde, purified by redistillation, >=99.5%

J-004978

J-519974

F2190-0595

InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H

Butyraldehyde, United States Pharmacopeia (USP) Reference Standard

Butyraldehyde, analytical standard, contains ~0.1% 2,6-di-tert-butyl-4-methylphenol and ~1% water as stabilizer

Microorganism:

Yes

IUPAC name

butanal

SMILES

CCCC=O

Inchi

InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

Formula

C₄H₈O

PubChem ID

261

Molweight

72.11

LogP

0.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

15743

Supernatural-ID

SN0479962

mVOC Specific Details

Boiling Point

Degree	Reference
74.8 °C peer reviewed

Volatilization

The Henry's Law constant for butyraldehyde is 1.15X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that butyraldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 9 hrs(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Butyraldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Butyraldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 111 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY, NY: Hemisphere Pub Corp (1989)

Soil Adsorption

The Koc of butyraldehyde is estimated as 72(SRC), using a log Kow of 0.88(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that butyraldehyde is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 9 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
111 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 2323 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2322 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 20056

MS-MS Spectrum 5982 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 2324 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5981 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 21607

1D-NMR-Links

1D NMR Spectrum 4089

1D NMR Spectrum 3824

1D NMR Spectrum 1975 - Bruker 600 MHz 1H NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001477

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009320

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Dryahina et al. 2016
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Dryahina et al. 2016
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Haemophilus Influenzae	NA	NA	Filipiak et al. 2012
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Neerincx et al. 2016
Prokaryota	Staphylococcus Aureus		NA	Karami et al. 2017
Eukaryota	Mortierella Alpina/globalpina		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Angusta		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Bainieri		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Exigua		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Gamsii		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Gemmifera		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Podila Horticola		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Podila Humilis/verticilata		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Hyalina		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Entomortierella Parvispora		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Pseudozygospora		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Solitaria		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Zonata		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Trichoderma Viride		NA	Hung et al. 2013
Eukaryota	Trichoderma Viride	n/a	NA	Wheatley et al. 1997
	Lentinula Edodes			Geng et al. 2024
	Lactobacillus Plantarum			Zhang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Haemophilus Influenzae	Tryptic soya supp. factors X&V	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Brain Heart Infusion	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Eukaryota	Mortierella Alpina/globalpina	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Angusta	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Bainieri	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Exigua	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Gamsii	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Gemmifera	PD agar	PTR-ToF-MS	no
Eukaryota	Podila Horticola	PD agar	PTR-ToF-MS	no
Eukaryota	Podila Humilis/verticilata	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Hyalina	PD agar	PTR-ToF-MS	no
Eukaryota	Entomortierella Parvispora	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Pseudozygospora	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Solitaria	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Zonata	PD agar	PTR-ToF-MS	no
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	yes
Eukaryota	Trichoderma Viride	Malt extract	GC/MS	no
	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no
	Lactobacillus Plantarum	Habanero pepper	GC–IMS	no

4-propan-2-ylbenzaldehyde

Compound Details

Synonymous names

4-isopropylbenzaldehyde

cuminaldehyde

122-03-2

cuminic aldehyde

cumaldehyde

cuminal

p-cumic aldehyde

Cumic aldehyde

Benzaldehyde, 4-(1-methylethyl)-

Cuminyl aldehyde

P-ISOPROPYLBENZALDEHYDE

p-Isopropylbenzenecarboxaldehyde

4-(1-Methylethyl)benzaldehyde

p-Cuminic aldehyde

Benzaldehyde, p-isopropyl-

P-isopropyl benzaldehyde

4-(Propan-2-Yl)Benzaldehyde

4-propan-2-ylbenzaldehyde

4-Isopropylbenzenecarboxylate

FEMA No. 2341

NSC 4886

4-Isopropyl-benzaldehyde

EINECS 204-516-9

MFCD00006953

UNII-O0893NC35F

BRN 0636547

DTXSID9021974

CHEBI:28671

4-i-propylbenzaldehyde

AI3-01853

O0893NC35F

p-isopropyl-Benzaldehyde

NSC-4886

CHEMBL161577

DTXCID601974

EC 204-516-9

4-07-00-00723 (Beilstein Handbook Reference)

Cuminadlehyde

Cuminaldehyd

Cumal

Cumin aldehyde

4-iPr-Benzaldehyde

4isopropylbenzaldehyde

Cuminaldehyde, 98%

p-iso-Propylbenzaldehyde

4(isopropyl)benzaldehyde

4-isopropyl benzaldehyde

4-(isopropyl)benzaldehyde

p-Isopropylbenzaldehyde, f

4(2-propyl)-benzaldehyde

CUMINALDEHYDE [MI]

bmse000508

CUMINALDEHYDE [FHFI]

SCHEMBL87226

p-(1-methylethyl)benzaldehyde

4-Isopropylphenylcarboxaldehyde

CUMINIC ALDEHYDE [FCC]

(4-isopropyl-phenyl)-methanone

WLN: VHR DY1 & 1

NSC4886

Cuminaldehyde, analytical standard

HY-Y0790

Cuminaldehyde, >=98%, FCC, FG

Tox21_300712

BDBM50139366

s5089

STL194065

AKOS000119738

AC-2430

CCG-266191

Cuminal p-(1-methylethyl)benzaldehyde

NCGC00248148-01

NCGC00257518-01

AS-12957

CAS-122-03-2

DB-041645

CS-0015770

I0168

NS00004437

EN300-19901

C06577

D70801

A804831

Q419952

doi:10.14272/WTWBUQJHJGUZCY-UHFFFAOYSA-N.1

W-108440

F2190-0632

Z104476006

InChI=1/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H

Microorganism:

Yes

IUPAC name

4-propan-2-ylbenzaldehyde

SMILES

CC(C)C1=CC=C(C=C1)C=O

Inchi

InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

Formula

C₁₀H₁₂O

PubChem ID

326

Molweight

148.2

LogP

2.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

28671

Supernatural-ID

SN0419867

mVOC Specific Details

Boiling Point

Degree	Reference
235.5 median

Volatilization

Soil Adsorption

Vapor Pressure

Pressure	Reference
NA

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008712

Species emitting the compound

Kingdom	Species	Origin/Habitat	Reference
Eukaryota	Candida Albicans	ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata	ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis	ATCC 750, American Type Culture Collection	Costa et al. 2020
	Meyerozyma Guilliermondii		Xiong et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no

Octanal

Mass-Spectra

Compound Details

Synonymous names

Octanal

124-13-0

Caprylaldehyde

Caprylic aldehyde

n-Octanal

1-octanal

n-Octyl aldehyde

n-Octaldehyde

n-Caprylaldehyde

Octanaldehyde

n-Octanaldehyde

Octyl aldehyde

n-Octylal

Aldehyde C-8

Octanoic aldehyde

C-8 aldehyde

Octaldehyde

OCTYLALDEHYDE

1-Octylaldehyde

1-Octaldehyde

1-Caprylaldehyde

Aldehyde C8

Antifoam-LF

Oktylaldehyd

Oktanal

Octanal, tech.

Caprylaldehyd

FEMA No. 2797

Kaprylaldehyd

Octylaldehyd

NSC 1508

ALDEHIDO C-8

MFCD00007029

CHEMBL18407

DTXSID3021643

CHEBI:17935

Albumin tannate

NSC1508

XGE9999H19

NSC-1508

NSC-8969

WLN: VH7

Octanal (natural)

DTXCID701643

Octyl aldehydes

CAS-124-13-0

HSDB 5147

EINECS 204-683-8

BRN 1744086

n-octylaldehyde

Capryl aldehyde

UNII-XGE9999H19

AI3-03961

n -octanal

octan-1-one

octan-8-one

OYA

Octanal, 99%

OCTANAL [FCC]

N-OCTANAL [FHFI]

bmse000851

EC 204-683-8

Octanal, analytical standard

OCTYLALDEHYDE [HSDB]

SCHEMBL28601

4-01-00-03337 (Beilstein Handbook Reference)

CAPRYLIC ALDEHYDE [MI]

QSPL 183

OCTANAL (ALDEHYDE C-8)

NSC8969

Octanal, >=95%, FCC, FG

HY-N8015

STR04459

Tox21_201415

Tox21_300337

BDBM50028817

LMFA06000028

AKOS009031567

MCULE-7111365457

Octanal, natural, >=95%, FCC, FG

NCGC00247997-01

NCGC00247997-02

NCGC00254427-01

NCGC00258966-01

CS-0138976

NS00009660

O0044

EN300-19768

C01545

G73533

Q416673

J-660019

Q-200605

InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H

27457-18-7

Microorganism:

Yes

IUPAC name

octanal

SMILES

CCCCCCCC=O

Inchi

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

Formula

C₈H₁₆O

PubChem ID

454

Molweight

128.21

LogP

2.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

17935

Supernatural-ID

SN0255510

mVOC Specific Details

Boiling Point

Degree	Reference
171 deg C	Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-402

Volatilization

The Henry's Law constant for octylaldehyde is 5.14X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that octylaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 5 hrs(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Octylaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of octylaldehyde from dry soil surfaces may exist based upon a vapor pressure of 1.18 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. Hemisphere Publ Corp, NY, NY, 4 Vol (1987)

Soil Adsorption

The Koc of octylaldehyde is estimated as 130(SRC), using a water solubility of 560 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that octylaldehyde is expected to have high mobility in soil.
Literature: (1) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. V5. College of Pharmacy, University of Arizona-Tucson, AZ. PC Version (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
1.18 mm Hg at 25 deg C (est)	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 6294 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 22770

MS-MS Spectrum 21219

MS-MS Spectrum 6295 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 22769

MS-MS Spectrum 6297 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 22771

MS-MS Spectrum 21218

MS-MS Spectrum 6296 - EI-B (HP 5970) Positive

MS-MS Spectrum 21220

1D-NMR-Links

1D NMR Spectrum 3827

1D NMR Spectrum 1649 - Varian 500 MHz 1H NMR

1D NMR Spectrum 4976

1D NMR Spectrum 4977

1D NMR Spectrum 4093

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001483

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008682

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008766

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009326

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Dryahina et al. 2016
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Dryahina et al. 2016
Eukaryota	Pythium Oligandrum	Strong inhibition of growth of plant pathogen Pythium myriotylum;	Pythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470.	Sheikh et al. 2023
Eukaryota	Fusarium Acuminatum		roots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticum	Schenkel et al. 2018
Eukaryota	Fusarium Oxysporum		roots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticum	Schenkel et al. 2018
Eukaryota	Fomes Fomentarius		160-year-old beech forest,51°46´N 9°34´E,Solling,low mountain range,central Germany	Holighaus et al. 2014
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Prokaryota	Serratia Fonticola	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Erwinia Amylovora	enhances Arabidopsis thaliana shoot and root growth	bacterial collection of the Lab	Parmagnani et al. 2023
Eukaryota	Mrakia Gelida	inhibitory and promoting effects on the growth of different microorganisms	isolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Trichoderma Viride		NA	Hung et al. 2013
Prokaryota	Calothrix Parietina	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Calothrix Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Plectonema Notatum	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Plectonema Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Phormidium Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Tolypothrix Distorta	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Rivularia Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Rivularia Sp./Calothrix Parietina	n/a	NA	Hoeckelmann et al. 2004
Eukaryota	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Prokaryota	Clostridium Difficile		outbreak 2006 UK	Rees et al. 2016
Prokaryota	Lactobacillus Rhamnosus	na	Domiati cheese	Pogačić et al. 2016
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ljunggren et al. 2019
Prokaryota	Lactobacillus Plantarum	NA	NA	Zhang et al. 2022
	Meyerozyma Guilliermondii			Xiong et al. 2023
	Debaryomyces Hansenii			Li et al. 2023
	Saccharomyces Cerevisiae			Peng et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Eukaryota	Pythium Oligandrum	V8 juice agar	SPME/GC-MS/MS	yes
Eukaryota	Fusarium Acuminatum	Malt extract	SPME, GC-MS	yes
Eukaryota	Fusarium Oxysporum	Malt extract	SPME, GC-MS	yes
Eukaryota	Fomes Fomentarius		GC-MS (SIM)	yes
Prokaryota	Pseudomonas Sp.	LB media, DYGS media	HS-SPME/GC-MS	no
Prokaryota	Serratia Fonticola	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Erwinia Amylovora		SBSE/GC-MS	no
Eukaryota	Mrakia Gelida	artificial nectar media	GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	yes
Prokaryota	Calothrix Parietina	n/a	n/a	no
Prokaryota	Calothrix Sp.	n/a	n/a	no
Prokaryota	Plectonema Notatum	n/a	n/a	no
Prokaryota	Plectonema Sp.	n/a	n/a	no
Prokaryota	Phormidium Sp.	n/a	n/a	no
Prokaryota	Tolypothrix Distorta	n/a	n/a	no
Prokaryota	Rivularia Sp.	n/a	n/a	no
Prokaryota	Rivularia Sp./Calothrix Parietina	n/a	n/a	no
Eukaryota	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Prokaryota	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Prokaryota	Lactobacillus Rhamnosus	curd-based broth medium	GC/MS	yes
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Metschnikowia Pulcherrima	liquid YPD medium	GC-MS	no
Prokaryota	Lactobacillus Plantarum	chickpea milk	UHPLC/MS	no
	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no
	Debaryomyces Hansenii	meat with coconut oil	GC-MS	no
	Saccharomyces Cerevisiae	sea buckthorn juice	HS-SPME-GC–MS/UHPLC–MS	no

Propanal

Mass-Spectra

Compound Details

Synonymous names

Propionaldehyde

propanal

123-38-6

Propanaldehyde

Propaldehyde

Methylacetaldehyde

n-Propanal

Propylaldehyde

Propional

Propionic aldehyde

Propylic aldehyde

1-Propanal

Propyl aldehyde

Aldehyde propionique

n-Propionaldehyde

1-Propanone

Propanalaldehyde

Proprionaldehyde

FEMA No. 2923

FEMA Number 2923

Propionaldehyde (natural)

NCI-C61029

NSC 6493

CCRIS 2917

HSDB 1193

C2H5CHO

UNII-AMJ2B4M67V

EINECS 204-623-0

AMJ2B4M67V

DTXSID2021658

CHEBI:17153

AI3-16114

ETHYLCARBOXALDEHYDE

NSC-6493

MFCD00007020

DTXCID001658

EC 204-623-0

UN 1275

Propionaldehyd

methyl acetaldehyde

25722-18-3

Aldehyde propionique [French]

UN1275

proprionaldhyde

propion aldehyde

Propionaldehyde, 97%

Propionaldehyde (>80%)

WLN: VH2

PROPIONALDEHYDE [MI]

Pesticide Code: 202400

PROPIONALDEHYDE [FCC]

PROPIONALDEHYDE [FHFI]

PROPIONALDEHYDE [HSDB]

CHEMBL275626

Propionaldehyde, >=97%, FG

BDBM60952

DTXSID70166420

NSC6493

Propionaldehyde, analytical standard

STR01357

Tox21_201071

Propionaldehyde, reagent grade, 97%

STL264226

AKOS000119167

Propionaldehyde, natural, >=98%, FG

NCGC00091772-01

NCGC00091772-02

NCGC00258624-01

CAS-123-38-6

NS00008781

P0498

EN300-19153

C00479

Propionaldehyde [UN1275] [Flammable liquid]

A805061

InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H

Q422909

J-004931

J-524059

F2190-0621

2,5-Dioxo-1-[[1-oxo-6-[[1-oxo-3-(2-pyridinyldithio)propyl]amino]hexyl]oxy]-3-pyrrolidinesulfonic Acid Monosodium Salt;

Microorganism:

Yes

IUPAC name

propanal

SMILES

CCC=O

Inchi

InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

Formula

C₃H₆O

PubChem ID

527

Molweight

58.08

LogP

0.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

17153

Supernatural-ID

SN0240672

mVOC Specific Details

Boiling Point

Degree	Reference
48 °C peer reviewed

Volatilization

The Henry's Law constant for propionaldehyde is 7.34X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that propionaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 11 hrs(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.8 days(SRC). Propionaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 317 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY, NY: Hemisphere Pub Corp (1989)

Soil Adsorption

The Koc of propionaldehyde is estimated as 50(SRC), using a log Kow of 0.59(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propionaldehyde is expected to have very high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 6 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
317 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 22351

MS-MS Spectrum 22350

MS-MS Spectrum 5922 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 20800

MS-MS Spectrum 22349

MS-MS Spectrum 2271 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 20798

MS-MS Spectrum 2272 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2273 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 20799

1D-NMR-Links

1D NMR Spectrum 4086

1D NMR Spectrum 1959 - Bruker 600 MHz 1H NMR

1D NMR Spectrum 3821

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005869

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Dryahina et al. 2016
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Jia et al. 2010
Prokaryota	Haemophilus Influenzae	NA	NA	Filipiak et al. 2012
Prokaryota	Staphylococcus Aureus	NA	NA	Filipiak et al. 2012
Prokaryota	Streptococcus Pneumoniae	NA	NA	Filipiak et al. 2012
Eukaryota	Fusarium Oxysporum		onion	Wang et al. 2018
Eukaryota	Fusarium Proliferatum		onion	Wang et al. 2018
Eukaryota	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Trichoderma Viride	n/a	NA	Wheatley et al. 1997
	Lentinula Edodes			Geng et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SPME/GC-MS	no
Prokaryota	Haemophilus Influenzae	Tryptic soya supp. factors X&V	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	tryptic soy broth	TD/GC-MS	no
Prokaryota	Streptococcus Pneumoniae	Tryptic soya	TD/GC-MS	no
Eukaryota	Fusarium Oxysporum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Eukaryota	Fusarium Proliferatum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Eukaryota	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Eukaryota	Tuber Melanosporum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract	GC/MS	no
	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no

Formaldehyde

Mass-Spectra

Compound Details

Synonymous names

formaldehyde

formalin

methanal

Paraformaldehyde

50-00-0

formol

Oxomethane

Paraform

Methylene oxide

Formic aldehyde

Oxymethylene

Superlysoform

Lysoform

Methyl aldehyde

Fannoform

Formalith

Formalina

Methaldehyde

Oxomethylene

30525-89-4

Morbicid

Karsan

Formaldehyd

Formaline

Aldehyde formique

FYDE

Formaldehyde, gas

Aldeide formica

Oplossingen

Formalin 40

Dormol

Rcra waste number U122

Aldehyd mravenci

Formalin-loesungen

Formalaz

Caswell No. 465

NCI-C02799

CH2O

UN 2209 (formalin)

Formaldehyde (gas)

UN 1198

Formaline [German]

Formalina [Italian]

Oplossingen [Dutch]

HCHO

CCRIS 315

FORMYL GROUP

HSDB 164

Fordor

NSC 298885

CHEBI:16842

Aldehyd mravenci [Czech]

Aldeide formica [Italian]

AI3-26806

Aldehyde formique [French]

BFV

Formalin-loesungen [German]

Formaldehyd [Czech, Polish]

EPA Pesticide Chemical Code 043001

NSC-298885

Formaldehyde (USP)

Formaldehyde [USP]

Aldehyde formique [ISO-French]

DTXSID7020637

UNII-1HG84L3525

EINECS 200-001-8

UN1198

UN2209

RCRA waste no. U122

1HG84L3525

EC 200-001-8

Formaldehyde-13C, d2 solution

NSC298885

CARBON MONOXIDE (13C; 18O)

DSSTox_CID_637

FORMALDEHYDE (II)

FORMALDEHYDE [II]

FORMALDEHYDE (IARC)

FORMALDEHYDE [IARC]

DSSTox_RID_82549

Paraformic aldehyde

DSSTox_GSID_47796

Formaldehyd (CZECH, POLISH)

Aldehyde formique (ISO-French)

Formaldehido

Veracur

MFCD00003274

MFCD00133991

35907-63-2

Methan 21

Formic aldehyde

carbonyl

formaidehyde

formaldeyde

formaldhyde

methanon

paraformaldehyd

paraformaldehye

Formadehyde

Formaldehye

Formalinum

Durine

paraformaidehyde

Nasal Catarrh

para formaldehyde

paraform-aldehyde

Para-formaldehyde

Sur-Hoof

F-gen

Hyperband (TN)

Formalin [JAN]

Daminozide metabolite

HCOH

28 - Formaldehyde

Floguard 1015

Formalin (JP17)

53026-80-5

CARBON-MONOXIDE

Formaldehyde; Methanal

Hercules 37M6-8

H2CO

WLN: VHH

Formaldehyde [BSI:ISO]

FORMALDEHYDE [MI]

Paraformaldehyde (JP17)

bmse000256

Epitope ID:116196

FORMALDEHYDE [INCI]

Formaldehyde, 4% in PBS

Formaldehyde, methanol-free

CHEMBL1255

FORMALDEHYDE [VANDF]

Pesticide Code: 043001

BIDD:ER0493

DTXCID30637

GTPL4196

AMY6741

DTXSID90937755

CHEBI:188447

NSC28424

STR00013

Tox21_111160

Tox21_302438

FM 282

AKOS008967440

DB03843

Formaldehyde 1000 microg/mL in Water

MCULE-1476806907

NA 9202

UN 1016

UN 2209

NCGC00255116-01

8013-13-6

BP-21234

E240

Formaldehyde (37per cent w/w aq. soln.)

F0622

NS00007685

P0018

C00067

D00017

D01494

A827922

Q161210

SR-01000944454

SR-01000944454-1

Q27110014

Formaldehyde (37% w/w aq. soln., Stabilized 7-8% of Methanol)

Formaldehyde Solution (36.5 - 38% in Water) (Stabilized with ~10-15% Methanol)

formaldehyde;formaldehyde [bsi:iso];methanal;formaldehyde (act. 37%);formalin;formaldehyde formaldehyde [bsi:iso] methanal formaldehyde (act. 37%) formalin

Microorganism:

Yes

IUPAC name

formaldehyde

SMILES

C=O

Inchi

InChI=1S/CH2O/c1-2/h1H2

Formula

CH₂O

PubChem ID

712

Molweight

30.026

LogP

1.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

16842

Supernatural-ID

SN0418616

mVOC Specific Details

Boiling Point

Degree	Reference
-19.5 °C peer reviewed

Volatilization

The Henry's Law constant for formaldehyde is 3.37X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that formaldehyde is expected to be essentially nonvolatile from water surfaces(2). Formaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to be an important fate process(SRC). Formaldehyde is a gas under ambient conditions(3), therefore, volatilization from dry soil surfaces will occur(SRC).
Literature: (1) Betterton EA, Hoffmann MR; Environ Sci Technol 22: 1415-8 (1988) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Boublik T et al; The Vapor Pressures of Pure Substances. Vol. 17. Amsterdam, The Netherlands: Elsevier Sci. Publ p. 44 (1984)

Soil Adsorption

The Koc of formaldehyde is estimated as 8(SRC), using a log Kow of 0.35(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that formaldehyde is expected to have very high mobility in soil(SRC). Formaldehyde gas adsorbs on clay minerals to a degree at high gas concentrations which is an important quality in its use as a soil fumigant(4). In addition, formaldehyde may interact with humic substances in soil(5) resulting in decreased mobility.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 3 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Dec 23, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) De SK, Chandra K; Sci Cult 44: 462-4 (1978) (5) Cooke CM et al; Bull Environ Contam Toxicol 70: 761-8 (2003)

Vapor Pressure

Pressure	Reference
3,890 mm Hg at 25 deg C /100% formaldehyde/	Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984., p. 44

MS-Links

MS-Links

1D-NMR-Links

1D NMR Spectrum 2400 - JEOL 300 MHz 1H NMR

1D NMR Spectrum 4841

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Burkholderia Cepacia	NA	NA	Thorn et al. 2011
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Enterococcus Faecalis	NA	NA	Thorn et al. 2011
Prokaryota	Escherichia Coli	NA	NA	Allardyce et al. 2006
Prokaryota	Escherichia Coli	NA	NA	Thorn et al. 2011
Prokaryota	Proteus Mirabilis	NA	NA	Thorn et al. 2011
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Thorn et al. 2011
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Thorn et al. 2011
Prokaryota	Staphylococcus Aureus	NA	NA	Dryahina et al. 2016
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Dryahina et al. 2016
Prokaryota	Streptococcus Pneumoniae	NA	NA	Allardyce et al. 2006
Prokaryota	Streptococcus Pyogenes	NA	NA	Thorn et al. 2011
Eukaryota	Mortierella Alpina/globalpina		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Angusta		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Bainieri		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Exigua		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Gamsii		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Gemmifera		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Podila Horticola		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Podila Humilis/verticilata		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Hyalina		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Entomortierella Parvispora		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Pseudozygospora		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Solitaria		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Zonata		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Ceratocystis Sp.	n/a	NA	Stotzky and Schenck 1976
Eukaryota	Thielaviopsis Basicola	n/a	NA	Stotzky and Schenck 1976

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Burkholderia Cepacia	TYE	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Enterococcus Faecalis	TYE	SIFT-MS	no
Prokaryota	Escherichia Coli	BacT/ALERT FA	SIFT-MS	no
Prokaryota	Escherichia Coli	TYE	SIFT-MS	no
Prokaryota	Proteus Mirabilis	TYE	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	TYE	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	TYE	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Streptococcus Pneumoniae	BacT/ALERT FA	SIFT-MS	no
Prokaryota	Streptococcus Pyogenes	TYE	SIFT-MS	no
Eukaryota	Mortierella Alpina/globalpina	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Angusta	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Bainieri	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Exigua	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Gamsii	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Gemmifera	PD agar	PTR-ToF-MS	no
Eukaryota	Podila Horticola	PD agar	PTR-ToF-MS	no
Eukaryota	Podila Humilis/verticilata	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Hyalina	PD agar	PTR-ToF-MS	no
Eukaryota	Entomortierella Parvispora	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Pseudozygospora	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Solitaria	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Zonata	PD agar	PTR-ToF-MS	no
Eukaryota	Ceratocystis Sp.	n/a	n/a	no
Eukaryota	Thielaviopsis Basicola	n/a	n/a	no

Oxaldehydic Acid

Mass-Spectra

Compound Details

Synonymous names

glyoxylic acid

298-12-4

2-Oxoacetic Acid

Glyoxalic acid

Oxoacetic acid

Oxoethanoic acid

Formylformic acid

Acetic acid, oxo-

Oxalaldehydic acid

alpha-Ketoacetic acid

oxaldehydic acid

Formic acid, formyl-

Acetic acid, 2-oxo-

glyoxalate

Kyselina glyoxylova

NSC 27785

CCRIS 1455

HSDB 5559

563-96-2

.alpha.-Ketoacetic acid

JQ39C92HH6

CHEBI:16891

glyox

oxoacetate

NSC27785

MFCD00006958

NSC-27785

2-OxoaceticAcid

GLYOXALATE, GLYOXYLATE

Glyoxalic acid pound 50% in water pound(c)

NSC 27785;Formylformic acid;Oxalaldehydic acid

Kyselina glyoxylova [Czech]

alpha-ketoaceticacid

GLV

OCHCOOH

EINECS 206-058-5

BRN 0741891

UNII-JQ39C92HH6

Formylformate

Glyoxalsaeure

Glyoxylsaeure

Oxalaldehydate

Oxoethanoate

glyoxilic acid

a-Ketoacetate

C2H2O3

alpha-Ketoacetate

2-Oxoacetate

(oxo)acetic acid

a-Ketoacetic acid

Acetic acid, oxo

Formic acid, formyl

Glyoxylic Acid 50%

OHCCO2H

Glyoxylic acid (8CI)

Glyoxylic acid anhydrous

WLN: VHVQ

dioxymethylene formaldehyde

EC 206-058-5

GLYOXYLIC ACID [MI]

Acetic acid, oxo- (9CI)

GLYOXALATE; GLYOXYLATE

4-03-00-01489 (Beilstein Handbook Reference)

GLYOXYLIC ACID [HSDB]

GLYOXYLIC ACID [INCI]

Glyoxylic acid, 50% in water

CHEMBL1162545

DTXSID5021594

GLYOXYLIC ACID [WHO-DD]

BDBM19472

Glyoxylic acid (50% in water)

AMY40947

STR06186

Glyoxylic acid, 50% w/w aq. soln

STL168883

AKOS005367012

CS-W019807

DB04343

MCULE-5307898766

HY-79494

ALLANTOIN IMPURITY A [EP IMPURITY]

2-OXOACETIC ACID (50% IN WATER)

G0366

NS00003540

EN300-20485

C00048

D70821

Q413552

W-105518

F2191-0150

0ADD8E81-5E77-4171-9241-E74AC05D4C8D

Microorganism:

Yes

IUPAC name

oxaldehydic acid

SMILES

C(=O)C(=O)O

Inchi

InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)

Formula

C₂H₂O₃

PubChem ID

760

Molweight

74.04

LogP

-0.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes carboxylic acids organic acids

CHEBI-ID

16891

Supernatural-ID

SN0125709

mVOC Specific Details

Volatilization

The Henry's Law constant for glyoxylic acid is estimated as 3X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that glyoxylic acid is not expected to volatilize from moist soil or water surfaces(2). The pKa of glyoxylic acid is 3.3(3), indicating that this compound will exist primarily in the ionized form in water and moist soils and the anionic form of glyoxylic acid will not volatilize(SRC). Glyoxylic acid may volatilize from dry soil surfaces(SRC) based upon its vapor pressure of 1 mm Hg at 25 deg C(SRC), determined from a fragment constant estimation method(4).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Dean JA; Lange's Handbook of Chemistry 13th ed. NY, NY: McGraw-Hill p. 5-40 (1985) (4) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)

Solubility

Very soluble in water; slightly soluble in ethanol, ethyl ether, and benzene
Literature: Lide, DR (ed.). CRC Handbook of Chemistry and Physics. 81st Edition. CRC Press LLC, Boca Raton: FL 2000, p. 3-8

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc for glyoxylic acid can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that glyoxylic acid is expected to have very high mobility in soil. The pKa of glyoxylic acid is 3.3(3), which indicates that this compound will exist primarily as an anion in moist soil surfaces and anions are expected to have very high mobility in soils(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Dean JA; Lange's Handbook of Chemistry 13th ed. NY: McGraw-Hill p. 5-40 (1985)

MS-Links

MS-MS Spectrum 2911 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 173 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 17929

MS-MS Spectrum 172 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 171 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2910 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 2909 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 11257

1D-NMR-Links

1D NMR Spectrum 4737

1D NMR Spectrum 4736

1D NMR Spectrum 1091 - Varian 600 MHz 1H NMR

Massbank-Links

Massbank Spectrum MSBNK-Keio_Univ-KO000835

Massbank Spectrum MSBNK-Keio_Univ-KO000836

Massbank Spectrum MSBNK-Keio_Univ-KO000837

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Lee et al. 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Paenibacillus Polymyxa	Tryptic soy agar	SPME coupled with GC-MS	no

2-oxopropanal

Compound Details

Synonymous names

methylglyoxal

2-Oxopropanal

pyruvaldehyde

pyruvic aldehyde

78-98-8

acetylformaldehyde

Acetylformyl

Propanal, 2-oxo-

2-Ketopropionaldehyde

METHYL GLYOXAL

Propanedione

Propanolone

2-Oxopropionaldehyde

Pyroracemic aldehyde

Glyoxal, methyl

alpha-Ketopropionaldehyde

1-Ketopropionaldehyde

Propionaldehyde, 2-keto

Propionaldehyde, 2-oxo-

1,2-Propanedione

FEMA No. 2969

alpha-Ketopropionic aldehyde

2-oxo-Propionaldehyde

pyruvicaldehyde

CH3COCHO

CCRIS 1741

methyl-glyoxal

2-oxo-propanal

.alpha.-Ketopropionaldehyde

acetyl formaldehyde

NSC 79019

NSC 626580

CHEBI:17158

2-oxopropanal, 40% in water

DTXSID0021628

MFCD00006960

NSC-79019

NSC626580

722KLD7415

NSC-626580

Pyruvoyl Group

Acetalformaldehyde

oxopropanal

Pyruvaldehyde (35% w/w aqueous)

51252-84-7

EINECS 201-164-8

NSC 337790

BRN 0906750

Ethanol Ketone

UNII-722KLD7415

HSDB 7510

Ketopropionaldehyde

Pyruvaldehyde (8CI)

2-keto Propionaldehyde

METHYLGLYOXAL [MI]

Epitope ID:143620

WLN: VHV1

EC 201-164-8

METHYLGLYOXAL [IARC]

PYRUVALDEHYDE [FHFI]

4-01-00-03631 (Beilstein Handbook Reference)

Propanal, 2-oxo- (9CI)

Pyruvic aldehyde Methylglyoxal

METHYL GLYOXAL [HSDB]

Pyruvaldehyde, 40% in water

METHYLGLYOXAL [WHO-DD]

CHEMBL170721

DTXCID101628

GTPL6303

NSC79019

STR03080

2-oxopropanal;2-hydroxyprop-2-enal

Tox21_303931

NSC133492

NSC133493

Pyruvaldehyde, 35% aqueous solution

Pyruvaldehyde, 40% aqueous solution

AKOS000119318

AB00820

DB03587

HY-W020014

NSC-133492

NSC-133493

NSC-337790

CAS-78-98-8

Pyruvaldehyde (35per cent w/w aqueous)

NCGC00356972-01

BP-20618

CS-0031856

NS00005494

EN300-21293

C00546

A839545

Q903881

194597AC-5BFC-42EA-B6C8-DA2E5FAA13AF

J-510228

F0001-2060

Z104495190

Microorganism:

Yes

IUPAC name

2-oxopropanal

SMILES

CC(=O)C=O

Inchi

InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

Formula

C₃H₄O₂

PubChem ID

880

Molweight

72.06

LogP

-0.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones aldehydes

CHEBI-ID

17158

Supernatural-ID

SN0006489

mVOC Specific Details

Boiling Point

Degree	Reference
72 °C peer reviewed

Volatilization

The Henry's Law constant for methyl glyoxal is 2.70X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that methyl glyoxal is expected to be essentially nonvolatile from water surfaces(2). Methyl glyoxal's Henry's Law constant indicates that volatilization from moist soil surfaces may not occur(SRC). Methyl glyoxal is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 27 mm Hg(SRC), determined from a fragment constant method(3).

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of methyl glyoxal can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl glyoxal is expected to have very high mobility in soil.

Vapor Pressure

Pressure	Reference
26.7

Massbank-Links

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT000394

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT000395

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT000396

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS056001

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
	Meyerozyma Guilliermondii			Xiong et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no

Hexadecanal

Mass-Spectra

Compound Details

Synonymous names

hexadecanal

palmitaldehyde

629-80-1

1-hexadecanal

N-hexadecanal

palmitoyl aldehyde

16-Hexadecanal

Hexadecanaldehyde

Palmitic aldehyde

Hexadecanal-d5

WQD27655QE

CHEBI:17600

MFCD00055568

EINECS 211-111-0

UNII-WQD27655QE

cetyl aldehyde

hexadecylaldehyde

AI3-24252

Palmityl Aldehyde

N-HEXADECAN-1-AL

SCHEMBL4481

629-80-1 (unlabeled)

GTPL6627

Palmitaldehyde, 16-Hexadecanal

QSPL 064

CHEMBL1235338

DTXSID5042039

LMFA06000088

RB3019

AKOS005145523

CS-W004305

DB03381

HY-W004305

MCULE-1337115097

AS-56311

SY053520

DB-073236

H1296

NS00022585

C00517

Q27077978

Microorganism:

Yes

IUPAC name

hexadecanal

SMILES

CCCCCCCCCCCCCCCC=O

Inchi

InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3

Formula

C₁₆H₃₂O

PubChem ID

984

Molweight

240.42

LogP

7.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

17600

Supernatural-ID

SN0246604

mVOC Specific Details

MS-Links

MS-Links

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Fitzgerald et al. 2021
Prokaryota	Serratia Fonticola	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Paenibacillus Polymyxa		collection TU Graz	Rybakova et al. 2017
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	BHI	SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB	SPME/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Serratia Fonticola	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa		GC-MS / SPME	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no

2-phenylacetaldehyde

Mass-Spectra

Compound Details

Synonymous names

phenylacetaldehyde

2-phenylacetaldehyde

122-78-1

Benzeneacetaldehyde

Hyacinthin

Phenylethanal

alpha-Tolualdehyde

2-Phenylethanal

Phenylacetic aldehyde

Oxophenylethane

alpha-Toluic aldehyde

Acetaldehyde, phenyl-

Benzylcarboxaldehyde

1-Oxo-2-phenylethane

Phenacetaldehyde

phenyl acetaldehyde

phenyl-Acetaldehyde

.alpha.-Tolualdehyde

Benzacetaldehyde

Phenylacetaldehyde (natural)

alpha-Phenylacetaldehyde

Benzenacetaldehyde

.alpha.-Toluic aldehyde

FEMA No. 2974

UNII-U8J5PLW9MR

NSC 406309

U8J5PLW9MR

EINECS 204-574-5

alpha-Tolyaldehyde

Acetaldehyde, phenyl- (8CI)

DTXSID3021483

CHEBI:16424

AI3-02175

NSC-406309

a-Tolyaldehyde

DTXCID501483

FEMA NO. 2874

CAS-122-78-1

benzeneethanal

a-Tolualdehyde

2-phenylethanone

a-toluic aldehyde

Phenylacetoaldehyde

benzene acetaldehyde

a-Phenylacetaldehyde

2-phenyl-acetaldehyde

bmse000427

NCIOpen2_003602

Phenylacetaldehyde, >=90%

SCHEMBL18972

PHENYLACETALDEHYDE [MI]

PHENYLACETALDEHYDE [FCC]

CHEMBL1233464

PHENYLACETALDEHYDE [FHFI]

STR00412

Tox21_201582

Tox21_302945

MFCD00006993

NSC406309

s9357

AKOS000119316

CCG-266073

CS-W011205

DB02178

HY-W010489

MCULE-3725701027

Phenylacetaldehyde, >=95%, FCC, FG

NCGC00249076-01

NCGC00256522-01

NCGC00259131-01

DB-041686

NS00013128

P0119

EN300-18996

C00601

D78329

10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1

A804962

Q424998

doi:10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1

Q-201558

F2190-0653

Z104472146

D60A2590-0A65-4BA8-A05B-D8423408535C

InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H

Microorganism:

Yes

IUPAC name

2-phenylacetaldehyde

SMILES

C1=CC=C(C=C1)CC=O

Inchi

InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

Formula

C₈H₈O

PubChem ID

998

Molweight

120.15

LogP

1.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids aldehydes aromatic compounds

CHEBI-ID

16424

Supernatural-ID

SN0075259

mVOC Specific Details

Boiling Point

Degree	Reference
195 °C	PhysProp

MS-Links

MS-MS Spectrum 108927

MS-MS Spectrum 176258

MS-MS Spectrum 108928

MS-MS Spectrum 108929

MS-MS Spectrum 176257

MS-MS Spectrum 176256

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009418

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Kunze et al. 2013
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Kunze et al. 2013
Eukaryota	Candida Parapsilosis	NA	NA	Fitzgerald et al. 2022
Eukaryota	Aspergillus Niger	NA	NA	Costa et al. 2016
Eukaryota	Candida Albicans	NA	NA	Costa et al. 2016
Eukaryota	Penicillium Chrysogenum	NA	NA	Costa et al. 2016
Prokaryota	Staphylococcus Aureus		NA	Karami et al. 2017
Prokaryota	Acinetobacter Radioresistens		NA	Timm et al. 2018
Prokaryota	Staphylococcus Epidermidis		NA	Timm et al. 2018
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Istria (Croatia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Baranya (Hungary) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Somogy (Hungary) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Abruzzo (Italy) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Kalubara (Serbia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Srem (Serbia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Bacillus Cereus	promote fungal hypocrellin A production in Shiraia sp. S9	isolate and deposite at the China General Microbiological Culture Collection Center (CGMCC)	Xu et al. 2022
Eukaryota	Botrytis Sp.		NA	Kikuchi et al. 1983
Eukaryota	Fusarium Sp.		NA	Takeuchi et al. 2012
Eukaryota	Aspergillus Sp.		NA	Seifert and King 1982
Eukaryota	Ganoderma Applanatum		NA	Ziegenbein et al. 2010
Prokaryota	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Staphylococcus Xylosus	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lactococcus Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Arthrobacter Globiformis	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Bacillus Sp.	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Alcaligenes Faecalis	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Arthrobacter Nitroguajacolicus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Lysobacter Gummosus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Sporosarcina Ginsengisoli	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Eukaryota	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Prokaryota	Burkholderia Graminis	n/a	NA	Blom et al. 2011
Eukaryota	Ganoderma Lucidum	na	saprophytic on deciduous trees	Campos Ziegenbein et al. 2006
Eukaryota	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Campos Ziegenbein et al. 2006
Eukaryota	Fomitopsis Pinicola	na	Germany	Rösecke et al. 2000
Eukaryota	Trametes Suaveolens	na	near ZachersmÃ¼hle, GÃ¶ppingen, southern Germany	Rösecke et al. 2000
Eukaryota	Pleurotus Eryngii	na	na	Usami et al. 2014
Eukaryota	Tuber Melanosporum	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Eukaryota	Tuber Indicum	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
Prokaryota	Enterobacter Sp.	NA	NA	Almeida et al. 2022
	Meyerozyma Guilliermondii			Xiong et al. 2023
	Enterobacter Agglomerans			Tallon et al. 2023
	Enterobacter Cloacae			Tallon et al. 2023
	Klebsiella Oxytoca			Tallon et al. 2023
	Saccharomyces Cerevisiae			Peng et al. 2023
	Staphylococcus Aureus			Wang et al. 2023
	Pediococcus Acidilactici			Mockus et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	LB	MCC-IMS	no
Prokaryota	Pseudomonas Aeruginosa	LB	MCC-IMS	no
Eukaryota	Candida Parapsilosis	TSB	SPME/GC-MS	no
Eukaryota	Aspergillus Niger	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Candida Albicans	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Penicillium Chrysogenum	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Prokaryota	Staphylococcus Aureus	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Acinetobacter Radioresistens	TSA	SPME, GC-MS	no
Prokaryota	Staphylococcus Epidermidis	MOPS glucose+EZ	SPME, GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Tuber Magnatum		GC-MS-O	no
Prokaryota	Staphylococcus Epidermidis	BHI media, LB media, MHB media, TSB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Bacillus Cereus	LB agar	HS-SPME/GC-MS	yes
Eukaryota	Botrytis Sp.			no
Eukaryota	Fusarium Sp.			no
Eukaryota	Aspergillus Sp.			no
Eukaryota	Ganoderma Applanatum			no
Prokaryota	Bacillus Simplex	n/a	n/a	no
Prokaryota	Bacillus Subtilis	n/a	n/a	no
Prokaryota	Bacillus Weihenstephanensis	n/a	n/a	no
Prokaryota	Microbacterium Oxydans	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Streptomyces Lateritius	n/a	n/a	no
Prokaryota	Serratia Marcescens	n/a	n/a	no
Prokaryota	Staphylococcus Xylosus	n/a	n/a	no
Prokaryota	Lactococcus Sp.	n/a	n/a	no
Prokaryota	Arthrobacter Globiformis	n/a	n/a	no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Alcaligenes Faecalis	n/a	n/a	no
Prokaryota	Arthrobacter Nitroguajacolicus	n/a	n/a	no
Prokaryota	Lysobacter Gummosus	n/a	n/a	no
Prokaryota	Sporosarcina Ginsengisoli	n/a	n/a	no
Eukaryota	Tuber Aestivum	n/a	n/a	no
Eukaryota	Tuber Melanosporum	n/a	n/a	no
Prokaryota	Burkholderia Graminis	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Eukaryota	Ganoderma Lucidum	na	GC/MS	no
Eukaryota	Spongiporus Leucomallellus	na	GC/MS	no
Eukaryota	Fomitopsis Pinicola	na	GC/MS	no
Eukaryota	Trametes Suaveolens	na	GC/MS	no
Eukaryota	Pleurotus Eryngii	na	GC/MS, GC-O, AEDA	no
Eukaryota	Tuber Melanosporum	None	None	yes
Eukaryota	Tuber Indicum	None	None	yes
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no
Prokaryota	Enterobacter Sp.	LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)	SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)	no
	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no
	Enterobacter Agglomerans	tryptone soya broth (TSB) media	Tenax/GC/MS	no
	Enterobacter Cloacae	tryptone soya broth (TSB) media	Tenax/GC/MS	no
	Klebsiella Oxytoca	tryptone soya broth (TSB) media	Tenax/GC/MS	no
	Saccharomyces Cerevisiae	sea buckthorn juice	HS-SPME-GC–MS/UHPLC–MS	no
	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no
	Pediococcus Acidilactici	lentils (Lens culinaris)	SPME/ICP-MS	no

4-hydroxy-3-methoxybenzaldehyde

Mass-Spectra

Compound Details

Synonymous names

vanillin

4-Hydroxy-3-methoxybenzaldehyde

121-33-5

Vanillaldehyde

Vanillic aldehyde

p-Vanillin

Lioxin

Vanilline

Vanilla

3-Methoxy-4-hydroxybenzaldehyde

4-Hydroxy-m-anisaldehyde

2-Methoxy-4-formylphenol

Zimco

Benzaldehyde, 4-hydroxy-3-methoxy-

p-Hydroxy-m-methoxybenzaldehyde

4-Hydroxy-3-methoxy-benzaldehyde

Methylprotocatechuic aldehyde

4-Formyl-2-methoxyphenol

Vanilin

Vanillin (natural)

4-Hydroxy-5-methoxybenzaldehyde

m-Anisaldehyde, 4-hydroxy-

Protocatechualdehyde, methyl-

FEMA No. 3107

vaniline

Rhovanil

Protocatechualdehyde 3-methyl ether

Vanillin (NF)

NSC 15351

m-Methoxy-p-hydroxybenzaldehyde

CCRIS 2687

Vanillin Melting Point Standard

HSDB 1027

Vanillin, natural

EINECS 204-465-2

NSC-15351

NSC-48383

Vanillin [NF]

NSC-403658

UNII-CHI530446X

BRN 0472792

Vanillin (Standard)

CHEBI:18346

4-hydroxy-3-methoxy-benzyldehyde

AI3-00093

NPLC-0145

CHI530446X

MFCD00006942

CHEMBL13883

DTXSID0021969

VANILLIN (METHOXY-13C)

EC 204-465-2

H-0264

4-08-00-01763 (Beilstein Handbook Reference)

NSC15351

4-HYDROXY,3-METHOXY-BENZALDEHYDE

NCGC00091645-03

4-hydroxy-3-methoxybenzaldehyde (vanillin)

VANILLIN (II)

VANILLIN [II]

VANILLIN (MART.)

VANILLIN [MART.]

WLN: VHR DQ CO1

Vanillin [USAN]

DTXCID301969

VANILLIN (EP MONOGRAPH)

VANILLIN [EP MONOGRAPH]

Vanillinum

Oleoresin vanilla

Vanilla oleoresin

CAS-121-33-5

3-methoxy-4-hydroxy-benzaldehyde

oleo-Resins vanilla

V55

Vanillin sodium salt

VANILLIN [FHFI]

VANILLIN [HSDB]

VANILLIN [INCI]

FEMA Number 3107

oleo-Resins vanilla-bean

VANILLIN [FCC]

4-Hydroxy-3-methoxybenzaldehyde(Vanilline)

VANILLIN [MI]

VANILLIN [VANDF]

methyl-Protocatechualdehyde

bmse000343

bmse000597

bmse010006

Methylprotcatechuic aldehyde

VANILLIN [USP-RS]

VANILLIN [WHO-DD]

SCHEMBL1213

MLS002303069

BIDD:ER0330

Vanillin, puriss., 99.5%

GTPL6412

SGCUT00016

4-hydroxy 3-methoxybenzaldehyde

METHYLPROTOCATECHUALDEHYDE

FEMA 3107

HY-N0098R

Vanilla oleoresin (vanilla SPP)

3-methoxy-4-hydroxy benzaldehyde

4-hydroxy-3-methoxy benzaldehyde

VANILLIN, NATURAL [FHFI]

3-methoxy-4-hydroxy benzoaldehyde

Vanillin, ReagentPlus(R), 99%

4-hydroxy-3-(methoxy)benzaldehyde

HMS3651D20

HMS3885K07

Vanillin, >=97%, FCC, FG

4-hydoxy-3-(methyloxy)benzaldehyde

BCP29943

HY-N0098

NSC48383

STR01001

to_000089

Tox21_113534

Tox21_201925

Tox21_300352

4-hydoxy-3-(methyloxy)benz aldehyde

BBL011956

BDBM50177405

MFCD08702848

NSC403658

s3071

STK199262

AKOS000118929

Tox21_113534_1

CCG-266230

CS-W020052

MCULE-1294709490

Vanillin, tested according to Ph.Eur.

NCGC00091645-01

NCGC00091645-02

NCGC00091645-04

NCGC00091645-05

NCGC00091645-07

NCGC00254468-01

NCGC00259474-01

Vanillin, natural, >=97%, FCC, FG

AC-10370

BP-10602

NCI60_001085

SMR000156285

SY224451

Vanillin 1000 microg/mL in Acetonitrile

Vanillin, JIS special grade, >=98.0%

Vanillin, Vetec(TM) reagent grade, 98%

3-Methoxy-4-hydroxybenzaldehyde (vanillin)

DB-003805

AM20060497

CS-0694801

H0264

NS00009754

SW219190-1

V0080

EN300-18281

vanillin (3-methoxy-4-hydroxy- benzaldehyde)

A19444

C00755

D00091

Q33495

4-Hydroxy-3-methoxybenzaldehyde inclusion complex

Vanillin (83 degrees C) Melting Point Standard

4-hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin

4-hydroxy-3-methoxybenzaldehyde (ACD/Name 4.0)

AC-907/21098004

Q-100102

Vanillin, TraceCERT(R), certified reference material

Z57772449

F2190-0587

Vanillin, European Pharmacopoeia (EP) Reference Standard

1-(AMINOMETHYL)-CYCLOPROPANECARBOXYLICACIDETHYLESTER

Mettler-Toledo Calibration substance ME 51143093, Vanillin

Vanillin, United States Pharmacopeia (USP) Reference Standard

NSC 15351;NSC-15351; NSC15351 pound>>4-Hydroxy-3-methoxybenzaldehyde

Vanillin, Pharmaceutical Secondary Standard; Certified Reference Material

InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H

Vanillin Melting Point Standard, United States Pharmacopeia (USP) Reference Standard

Mettler-Toledo Calibration substance ME 51143093, Vanillin, traceable to primary standards (LGC)

Vanillin melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material

Microorganism:

IUPAC name

4-hydroxy-3-methoxybenzaldehyde

SMILES

COC1=C(C=CC(=C1)C=O)O

Inchi

InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

Formula

C₈H₈O₃

PubChem ID

1183

Molweight

152.15

LogP

1.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids phenols ethers aldehydes aromatic compounds

CHEBI-ID

18346

Supernatural-ID

SN0237324

mVOC Specific Details

Boiling Point

Degree	Reference
285 °C peer reviewed

Volatilization

The Henry's Law constant for vanillin for the neutral species is estimated as 2.1X10-9 atm-cu m/mole(SRC) derived from its vapor pressure, 1.18X10-4 mm Hg(1), and water solubility, 1.102X10+4 mg/L(2). This Henry's Law constant indicates that vanillin is expected to be essentially nonvolatile from water surfaces(3). Vanillin is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed. Boca Raton, FL: CRC Press p. 480 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of vanillin can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that vanillin is expected to have very high mobility in soil. The pKa of vanillin is 7.4(3), indicating that this compound will partially exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 16, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Serjeant EP, Dempsey B; Ionisation constants of organic acids in aqueous solution. IUPAC Chem Data Ser No.23. New York, NY: Pergamon pp. 989 (1979) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

Vapor Pressure

Pressure	Reference
1.18X10-4 mm Hg at 25 deg C	Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)

MS-Links

MS-MS Spectrum 202479

MS-MS Spectrum 20777

1D-NMR-Links

1D NMR Spectrum 2189 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 2881 - Varian 25.16 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000532

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008443

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009387

Massbank Spectrum MSBNK-MetaboLights-ML005951

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS073501

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS073502

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS073503

Massbank Spectrum MSBNK-Washington_State_Univ-BML82325

Massbank Spectrum MSBNK-Washington_State_Univ-BML82326

Massbank Spectrum MSBNK-Washington_State_Univ-BML82327

Massbank Spectrum MSBNK-Washington_State_Univ-BML82328

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Inonotus Obliquus	na	Korea	Kim et al. 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Inonotus Obliquus	na	HPLC	yes

Hexanal

Mass-Spectra

Compound Details

Synonymous names

HEXANAL

Caproaldehyde

66-25-1

Hexaldehyde

Caproic aldehyde

1-Hexanal

Capronaldehyde

n-Hexanal

Hexanaldehyde

n-Caproaldehyde

Hexylaldehyde

Aldehyde C-6

n-Capronaldehyde

n-Caproylaldehyde

Hexoic aldehyde

Hexyl aldehyde

n-Hexaldehyde

C6 aldehyde

n-Caproic aldehyde

Kapronaldehyd

n-Hexylaldehyde

Hexanal (natural)

FEMA No. 2557

FEMA Number 2557

hexan-1-al

NSC 2596

CCRIS 3219

HSDB 560

n-C5H11CHO

UNII-9DC2K31JJQ

Aldehyde C6

EINECS 200-624-5

9DC2K31JJQ

BRN 0506198

DTXSID2021604

CHEBI:88528

AI3-15364

NSC-2596

CHEMBL280331

DTXCID901604

EC 200-624-5

4-01-00-03296 (Beilstein Handbook Reference)

MFCD00007027

Kapronaldehyd [Czech]

CAS-66-25-1

UN1207

capronaidehyde

1-hexanone

Aldehydes, C6

Hexanal, 98%

CAPRONIC ALDEHYDE

HEXANAL [FHFI]

HEXANAL [INCI]

HEXANAL [FCC]

Caproaldehyde; Hexaldehyde

HEXALDEHYDE [HSDB]

WLN: VH5

Hexanal, analytical standard

SCHEMBL22263

CAPROIC ALDEHYDE [MI]

NSC2596

Hexanal, natural, >=90%, FG

Hexanal, natural, >=95%, FG

Hexanal, >=97%, FCC, FG

Tox21_201933

Tox21_303342

BDBM50028824

LMFA06000109

STL280331

AKOS009156478

FS-3948

Hexanal 100 microg/mL in Acetonitrile

UN 1207

NCGC00249137-01

NCGC00257270-01

NCGC00259482-01

BP-31180

DB-054893

H0133

Hexaldehyde [UN1207] [Flammable liquid]

NS00009211

EN300-33498

A835388

Q420698

J-660017

Z234894453

861259-78-1

O8Y

Microorganism:

Yes

IUPAC name

hexanal

SMILES

CCCCCC=O

Inchi

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

Formula

C₆H₁₂O

PubChem ID

6184

Molweight

100.16

LogP

1.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

88528

Supernatural-ID

SN0160374

mVOC Specific Details

Boiling Point

Degree	Reference
129.6 °C peer reviewed

Volatilization

The Henry's Law constant for hexaldehyde is 2.13X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that hexaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Hexaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 11.3 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)

Soil Adsorption

The Koc of hexaldehyde is estimated as 50(SRC), using a log Kow of 1.78(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that hexaldehyde is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 24 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 18, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
11.3 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989., p. 439

MS-Links

MS-MS Spectrum 2465 - Quattro_QQQ 40V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 21158

MS-MS Spectrum 2463 - Quattro_QQQ 10V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 6101 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 21160

MS-MS Spectrum 6100 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 6099 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 22711

MS-MS Spectrum 22709

MS-MS Spectrum 2464 - Quattro_QQQ 25V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 22710

MS-MS Spectrum 21159

1D-NMR-Links

1D NMR Spectrum 3265 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 2033 - Bruker 600 MHz 1H NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001481

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008677

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009324

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Escherichia Coli	NA	NA	Allardyce et al. 2006
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Allardyce et al. 2006
Prokaryota	Staphylococcus Aureus	NA	NA	Dryahina et al. 2016
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Dryahina et al. 2016
Prokaryota	Streptococcus Pneumoniae	NA	NA	Allardyce et al. 2006
Eukaryota	Aspergillus Niger	NA	NA	Costa et al. 2016
Eukaryota	Candida Albicans	NA	NA	Costa et al. 2016
Eukaryota	Penicillium Chrysogenum	NA	NA	Costa et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Davis et al. 2020
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Neerincx et al. 2016
Eukaryota	Fusarium Acuminatum		roots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticum	Schenkel et al. 2018
Eukaryota	Fusarium Oxysporum		roots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticum	Schenkel et al. 2018
Eukaryota	Fusarium Oxysporum		onion	Wang et al. 2018
Eukaryota	Fusarium Proliferatum		onion	Wang et al. 2018
Prokaryota	Staphylococcus Epidermidis		DSMZ - Deutsche Sammlung von Mikroorganismen und Zellkulturen	Verhulst et al. 2009
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Istria (Croatia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Baranya (Hungary) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Somogy (Hungary) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Abruzzo (Italy) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Kalubara (Serbia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Srem (Serbia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Trichoderma Viride		NA	Hung et al. 2013
Eukaryota	Fusarium Fujikuroi		NA	Studt et al. 2016
Prokaryota	Serratia Proteamaculans	n/a	NA	Ercolini et al. 2009
Prokaryota	Carnobacterium Divergens	n/a	NA	Ercolini et al. 2009
Prokaryota	Pseudomonas Fragi	n/a	NA	Ercolini et al. 2009
Eukaryota	Tuber Melanosporum	n/a	NA	Splivallo et al. 2007
Eukaryota	Tuber Indicum	n/a	NA	Splivallo et al. 2007
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Eukaryota	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Muscodor Albus	n/a	NA	Corcuff et al. 2011
Eukaryota	Aspergillus Flavus	n/a	NA	Beck et al. 2012
Eukaryota	Aspergillus Parasiticus	n/a	NA	Beck et al. 2012
Eukaryota	Aspergillus Niger	n/a	NA	Beck et al. 2012
Eukaryota	Penicillium Glabrum	n/a	NA	Beck et al. 2012
Eukaryota	Rhizopus Stolonifer	n/a	NA	Beck et al. 2012
Eukaryota	Trichoderma Viride	n/a	NA	Wheatley et al. 1997
Eukaryota	Fusarium Fujikuroi		NA	Brock et al. 2011
Eukaryota	Fusarium Culmorum		NA	Savel’eva et al. 2014
Eukaryota	Fusarium Solani		NA	Takeuchi et al. 2012
Prokaryota	Lactobacillus Rhamnosus	na	Domiati cheese	Pogačić et al. 2016
Eukaryota	Pleurotus Eryngii	na	na	Usami et al. 2014
Eukaryota	Pleurotus Cystidiosus	na	na	Usami et al. 2014
Eukaryota	Tuber Borchii	Aroma active compound in Tuber himalayense, Tuber indicum and Tuber sinense	na	Splivallo and Ebeler 2015
Eukaryota	Tuber Melanosporum	None	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
	Lentinula Edodes			Geng et al. 2024
	Bacillus Thuringiensis			Koilybayeva et al. 2023
	Kluyveromyces Marxianus			Ji et al. 2024
	Saccharomyces Cerevisiae			Peng et al. 2023
	Staphylococcus Aureus			Wang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Escherichia Coli	BacT/ALERT FA	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BacT/ALERT FA	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Streptococcus Pneumoniae	BacT/ALERT FA	SIFT-MS	no
Eukaryota	Aspergillus Niger	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Candida Albicans	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Penicillium Chrysogenum	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB broth	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Brain Heart Infusion	TD/GC-MS	no
Eukaryota	Fusarium Acuminatum	Malt extract	SPME, GC-MS	no
Eukaryota	Fusarium Oxysporum	Malt extract	SPME, GC-MS	no
Eukaryota	Fusarium Oxysporum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Eukaryota	Fusarium Proliferatum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Prokaryota	Staphylococcus Epidermidis	blood agar	GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Tuber Magnatum		GC-MS-O	no
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	yes
Eukaryota	Fusarium Fujikuroi			no
Prokaryota	Serratia Proteamaculans	n/a	n/a	no
Prokaryota	Carnobacterium Divergens	n/a	n/a	no
Prokaryota	Pseudomonas Fragi	n/a	n/a	no
Eukaryota	Tuber Melanosporum	n/a	n/a	no
Eukaryota	Tuber Indicum	n/a	n/a	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Eukaryota	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Eukaryota	Muscodor Albus	n/a	Headspace sampler/GC-MS	no
Eukaryota	Aspergillus Flavus	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS	no
Eukaryota	Aspergillus Parasiticus	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS	no
Eukaryota	Aspergillus Niger	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS	no
Eukaryota	Penicillium Glabrum	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS	no
Eukaryota	Rhizopus Stolonifer	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract	GC/MS	no
Eukaryota	Fusarium Culmorum			no
Eukaryota	Fusarium Solani			no
Prokaryota	Lactobacillus Rhamnosus	curd-based broth medium	GC/MS	yes
Eukaryota	Pleurotus Eryngii	na	GC/MS, GC-O, AEDA	no
Eukaryota	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	no
Eukaryota	Tuber Borchii	na	SPME-GC/MS/O); GC-R	yes
Eukaryota	Tuber Melanosporum	None	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no
	Bacillus Thuringiensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Kluyveromyces Marxianus	Sauce Meat during Storage	SPME–GC–MS	no
	Saccharomyces Cerevisiae	sea buckthorn juice	HS-SPME-GC–MS/UHPLC–MS	no
	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no

2-methylpropanal

Mass-Spectra

Compound Details

Synonymous names

ISOBUTYRALDEHYDE

2-Methylpropanal

78-84-2

Isobutanal

2-Methylpropionaldehyde

Isobutylaldehyde

Propanal, 2-methyl-

Isobutyric aldehyde

Valine aldehyde

Isopropylaldehyde

Isopropylformaldehyde

Isobutaldehyde

Isobutyraldehyd

Methylpropanal

Isobutyral

2-Methyl-1-propanal

Methyl propanal

Isobutyryl aldehyde

Isopropyl aldehyde

alpha-Methylpropionaldehyde

Isopropyl formaldehyde

isobutyl aldehyde

Propionaldehyde, 2-methyl-

ISO-BUTYRALDEHYDE

FEMA No. 2220

Isobutyraldehyde (natural)

NCI-C60968

NSC 6739

CCRIS 1101

HSDB 614

EINECS 201-149-6

.alpha.-Methylpropionaldehyde

UNII-C42E28168L

CHEBI:48943

iso-C3H7CHO

AI3-15311

2-methyl-propionaldehyde

NSC-6739

2-METHYL-PROPANAL

C42E28168L

ISOPROPYLCARBOXALDEHYDE

DTXSID9021635

EC 201-149-6

Isobutyraldehyde, 98%

ISOBUTYRALDEHYDE (USP-RS)

ISOBUTYRALDEHYDE [USP-RS]

Isobutyraldehyd [Czech]

isobutyl aldehy de

Butyric iso aldehyde

UN2045

isobutyraldehye

i-butyraldehyde

iso-butanal

i-butanal

2-methypropanal

so-Butyl aldehyde

iso-butyl aldehyde

dimethylacetaldehyde

MFCD00006980

2-FORMYLPROPANE

2-methyl-propan-1-one

Isobutyraldehyde, >=99%

alpha -methylpropionaldehyde

Isobutyraldehyde, redistilled

ISOBUTYRALDEHYDE [MI]

Isobutyraldehyde, dry, 98%

2-methylpropanal (isobutanal)

ISOBUTYRALDEHYDE [FCC]

WLN: VHY1&1

ISOBUTYRALDEHYDE [FHFI]

ISOBUTYRALDEHYDE [HSDB]

DTXCID201635

2-METHYLPROPANAL [INCI]

CHEMBL1404017

Isobutyraldehyde, >=98%, FG

FEMA 2220

Isobutyraldehyde 2-Methylpropanal

Isobutyraldehyde, >=98%, FCC

NSC6739

Isobutyraldehyde or isobutyl aldehyde

Isobutyraldehyde, analytical standard

Tox21_200024

BBL034648

STL264210

Isobutyraldehyde, natural, 96%, FG

AKOS000119887

MCULE-3575731904

UN 2045

CAS-78-84-2

NCGC00091788-01

NCGC00091788-02

NCGC00257578-01

BP-20619

Isobutyraldehyde, redistilled, >=99.5%

I0101

NS00004602

EN300-19563

A839508

Q418164

InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H

F2190-0633

Isobutyraldehyde or isobutyl aldehyde [UN2045] [Flammable liquid]

Microorganism:

Yes

IUPAC name

2-methylpropanal

SMILES

CC(C)C=O

Inchi

InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

Formula

C₄H₈O

PubChem ID

6561

Molweight

72.11

LogP

0.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

48943

Supernatural-ID

SN0009447

mVOC Specific Details

Boiling Point

Degree	Reference
64 °C peer reviewed

Volatilization

The Henry's Law constant for isobutyraldehyde is estimated as 1.8X10-4 atm-cu m/mole(SRC) based upon its vapor pressure, 173 mm Hg(1), and water solubility, 8.9X10+4 mg/l(2). This Henry's Law constant indicates that isobutyraldehyde is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.6 days(SRC). Isobutyraldehyde's estimated Henry's Law constant(1,2) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of isobutyraldehyde from dry soil surfaces may exist(SRC) based upon a vapor pressure of 173 mm Hg(1).
Literature: (1) Boublik T et al; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci Publ p,. 252 (1984) (2) Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth Ed, Tucson, AZ: Univ Az, College of Pharmacy (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Koc of isobutyraldehyde is estimated as 8(SRC), using a water solubility of 8.9X10+4(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isobutyraldehyde is expected to have very high mobility in soil(SRC).
Literature: (1) Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. 5th Ed, Tucson, AZ: Univ Az, College of Pharmacy (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
173 mm Hg @ 25 deg C	Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984., p. 252

MS-Links

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001478

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009321

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Staphylococcus Aureus	NA	NA	Thorn et al. 2011
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Streptococcus Pneumoniae	NA	NA	Mellors et al. 2018
Prokaryota	Staphylococcus Aureus	NA	NA	Filipiak et al. 2012
Prokaryota	Streptococcus Pneumoniae	NA	NA	Filipiak et al. 2012
Eukaryota	Fusarium Oxysporum		onion	Wang et al. 2018
Eukaryota	Fusarium Proliferatum		onion	Wang et al. 2018
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Eukaryota	Fusarium Oxysporum		NA	Moisan et al. 2021
Prokaryota	Staphylococcus Aureus		National Collections of Industrial Food and Marine Bacteria, American Type Culture Collection, Southmead Hospital	Slade et al. 2022
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Eukaryota	Malassezia Restricta		Fungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)	Rios-Navarro et al. 2023
Eukaryota	Malassezia Sympodialis		Fungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)	Rios-Navarro et al. 2023
Eukaryota	Trichoderma Viride		NA	Hung et al. 2013
Eukaryota	Ceratocystis Sp.	n/a	NA	Stotzky and Schenck 1976
Eukaryota	Thielaviopsis Basicola	n/a	NA	Stotzky and Schenck 1976
Prokaryota	Collimonas Pratensis	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Brumale	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Panniferum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Melanosporum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Prokaryota	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Prokaryota	Lactobacillus Helveticus	na	yoghurt	Pogačić et al. 2016
Eukaryota	Tuber Borchii	na	na	Splivallo and Ebeler 2015
Eukaryota	Aspergillus Sp.		NA	Jelen and Grabarkiewicz-Szczesna 2005
Eukaryota	Fusarium Sp.		NA	Jelen and Grabarkiewicz-Szczesna 2005
Prokaryota	Staphylococcus Sp.	n/a	NA	Schulz and Dickschat 2007
Eukaryota	Muscodor Albus	n/a	NA	Corcuff et al. 2011
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
	Lentinula Edodes			Geng et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Staphylococcus Aureus	TYE	SIFT-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Streptococcus Pneumoniae	Modified Lacks Media	SPME/GCxGC-MS	no
Prokaryota	Staphylococcus Aureus	tryptic soy broth	TD/GC-MS	no
Prokaryota	Streptococcus Pneumoniae	Tryptic soya	TD/GC-MS	no
Eukaryota	Fusarium Oxysporum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Eukaryota	Fusarium Proliferatum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Fusarium Oxysporum	1/5th PDA medium	GC-MS	no
Prokaryota	Staphylococcus Aureus	TS agar/blood agar	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	LB media	HS-SPME/GC×GC-TOFMS	no
Eukaryota	Malassezia Restricta	modified Dixon agar	HS-SPME/GC-MS	no
Eukaryota	Malassezia Sympodialis	modified Dixon agar	HS-SPME/GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	yes
Eukaryota	Ceratocystis Sp.	n/a	n/a	no
Eukaryota	Thielaviopsis Basicola	n/a	n/a	no
Prokaryota	Collimonas Pratensis	sand containing artificial root exudates	GC/MS	no
Eukaryota	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Brumale	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Panniferum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Melanosporum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Collimonas Pratensis		Headspace trapping/GC-MS	no
Prokaryota	Lactobacillus Helveticus	curd-based broth medium	GC/MS	yes
Eukaryota	Tuber Borchii	na	SPME-GC/MS/O); GC-R	yes
Eukaryota	Aspergillus Sp.			no
Eukaryota	Fusarium Sp.			no
Prokaryota	Staphylococcus Sp.	n/a	n/a	no
Eukaryota	Muscodor Albus	n/a	Headspace sampler/GC-MS	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no

2-methylprop-2-enal

Compound Details

Synonymous names

METHACROLEIN

78-85-3

Methacrylaldehyde

2-Methyl-2-propenal

2-Methylacrolein

2-Propenal, 2-methyl-

Isobutenal

2-Methylprop-2-enal

2-Methylpropenal

Acrolein, 2-methyl-

Methylacrylaldehyde

2-Methylenepropanal

Methacrylic aldehyde

Methakrylaldehyd

Methacrolein (stabilized with HQ)

.alpha.-Methacrolein

.alpha.-Methylacrolein

NSC 8260

2-methyl-propenal

9HRB24892H

NSC-8260

alpha-Methylacrolein

HSDB 182

Methakrylaldehyd [Czech]

MFCD00006974

2-Methylpropenal [Czech]

CCRIS 1153

EINECS 201-150-1

UN2396

BRN 1209258

methacroleine

Methacraldehyde

UNII-9HRB24892H

AI3-37779

2-Methylacrylaldehyde

Methacrolein, 95%

METHACRYALDEHYDE

2-Methylacrylaldehyde #

2-METHYL PROPENAL

METHACROLEIN [HSDB]

Methacrylaldehyde, inhibited

CH2=C(CH3)CHO

2-FORMYL-1-PROPENE

WLN: VHY1&U1

4-01-00-03455 (Beilstein Handbook Reference)

UN 2396 (Salt/Mix)

CHEMBL4063095

DTXSID0052540

CHEBI:88384

NSC8260

.ALPHA.-METHYLACRYLALDEHYDE

AMY28760

AKOS000119839

M0078

NS00022801

EN300-19749

H10713

Methacrolein (Stabilized with 1% Hydroquinone)

A839511

Q420234

InChI=1/C4H6O/c1-4(2)3-5/h3H,1H2,2H

Methacrolein (Stabilized with 1per cent Hydroquinone)

F2191-0163

Methacrylaldehyde, inhibited [UN2396] [Flammable liquid]

Microorganism:

Yes

IUPAC name

2-methylprop-2-enal

SMILES

CC(=C)C=O

Inchi

InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3

Formula

C₄H₆O

PubChem ID

6562

Molweight

70.09

LogP

0.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes alkenes

CHEBI-ID

88384

Supernatural-ID

SN0354913

mVOC Specific Details

Boiling Point

Degree	Reference
68.4 °C peer reviewed

Volatilization

The Henry's Law constant for methacrolein is estimated as 1.9X10-4 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 155 mm Hg(1), and water solubility, 50,000 mg/l(2). This value indicates that methacrolein will volatilize from water surfaces(3,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 5 hours(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 4 days(3,SRC). Methacrolein's high vapor pressure(1) and Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil may occur(SRC).

Soil Adsorption

The Koc of methacrolein is estimated as approximately 11.3(SRC), using an experimental water solubility of 50,000 mg/L(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that methacrolein has very high mobility in soil(SRC).

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Streptococcus Pneumoniae	NA	NA	Filipiak et al. 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Streptococcus Pneumoniae	Tryptic soya	TD/GC-MS	no

2-hydroxybenzaldehyde

Compound Details

Synonymous names

SALICYLALDEHYDE

2-Hydroxybenzaldehyde

90-02-8

o-Hydroxybenzaldehyde

o-Formylphenol

Salicylal

2-Formylphenol

Salicylic aldehyde

Salicyladehyde

Benzaldehyde, 2-hydroxy-

Salicylaldehyd

Salizylaldehyd

Benzaldehyde, o-hydroxy-

2-HYDROXY-BENZALDEHYDE

FEMA No. 3004

NSC 49178

CCRIS 7451

HSDB 721

salicylylaldehyde

EINECS 201-961-0

MFCD00003317

UNII-17K64GZH20

BRN 0471388

DTXSID1021792

CHEBI:16008

2-hydroxy benzaldehyde

AI3-02174

17K64GZH20

NSC-49178

CHEMBL108925

DTXCID001792

EC 201-961-0

4-08-00-00176 (Beilstein Handbook Reference)

NSC-83559

NSC-83560

NSC-83561

NSC-83562

NSC-97202

NSC-112278

Benzaldehyde, hydroxy-

salicyl aldehyde

CAS-90-02-8

27761-48-4

2-Hydroxy(formyl-~13~C)benzaldehyde

2-(~2~H)Hydroxy(formyl-~2~H_5_)benzaldehyde

Salicylylal

28777-87-9

hydroxylbenzaldehyde

hydroxy benzaldehyde

Dembrexine Hydrochloride Monohydrate Imp. D (EP); Dembrexine Imp. D (EP); 2-Hydroxybenzaldehyde; Salicylaldehyde; Dembrexine Hydrochloride Monohydrate Impurity

hydroxyl benzaldehyde

2-hyroxy-benzaldehyde

2-oxidanylbenzaldehyde

o-hydroxy benzaldehyde

Salicylaldehyde, 8CI

2- hydroxybenzaldehyde

Benzaldehyde, o-hydroxy

benzaldehyde, 2-hydroxy

WLN: VHR BQ

bmse000677

SALICYLALDEHYDE [MI]

SCHEMBL15395

SALICYLALDEHYDE [FCC]

SALICYLALDEHYDE [FHFI]

SALICYLALDEHYDE [HSDB]

Salicylaldehyde, >=98%, FG

FEMA 3004

Salicylaldehyde, p.a., 99.0%

BCP31374

CS-D1188

NSC49178

Salicylaldehyde, analytical standard

Tox21_201737

Tox21_302929

BDBM50139367

NSC187662

Salicylaldehyde, reagent grade, 98%

STL194289

AKOS000119187

2-hydroxybenzaldehyde (salicylaldehyde)

MCULE-8965879140

NSC-187662

NCGC00249108-01

NCGC00256460-01

NCGC00259286-01

AS-13997

NS00013184

Salicylaldehyde, redist., >=99.0% (GC)

EN300-18033

C06202

H-3700

A843413

Q414492

Z57127523

F2190-0607

2-Hydroxybenzaldehyde;o-Hydroxybenzaldehyde;o-Formylphenol

InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9

Microorganism:

Yes

IUPAC name

2-hydroxybenzaldehyde

SMILES

C1=CC=C(C(=C1)C=O)O

Inchi

InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H

Formula

C₇H₆O₂

PubChem ID

6998

Molweight

122.12

LogP

1.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic aldehydes aldehydes aromatic compounds benzenoids benzaldehydes phenols

CHEBI-ID

16008

Supernatural-ID

SN0349719

mVOC Specific Details

Boiling Point

Degree	Reference
197 °C peer reviewed

Volatilization

The Henry's Law constant for 2-hydroxybenzaldehyde is estimated as 5.6X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 5.93X10-1 mm Hg(1), and water solubility, 1.7X10+4 mg/L(2). This Henry's Law constant indicates that salicylaldehyde is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 5 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 57 days(SRC). 2-Hydroxybenzaldehyde's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of salicylaldehyde from dry soil surfaces may exist(SRC) based upon a vapor pressure close to one and the compound exists as an odorous liquid under environmental conditions.

Soil Adsorption

The Koc of 2-hydroxybenzaldehyde is estimated as 73(SRC), using a log Kow of 1.81(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-hydroxybenzaldehyde is expected to have high mobility in soil.

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004125

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005646

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008920

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Shigella Sonnei		China Center of Industrial Culture collection	Wang et al. 2018

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Shigella Sonnei	Sodium chloride broth	SPME, GC-MS	no

2-methylbutanal

Mass-Spectra

Compound Details

Synonymous names

2-Methylbutyraldehyde

2-METHYLBUTANAL

96-17-3

Butanal, 2-methyl-

2-Formylbutane

2-Ethylpropanal

2-Methylbutyric aldehyde

Butyraldehyde, 2-methyl-

Methylethylacetaldehyde

2-Methyl-1-butanal

Acetaldehyde, ethylmethyl-

2-methyl butyraldehyde

Methyl ethyl acetaldehyde

NSC 77077

.alpha.-Methylbutanal

FEMA No. 2691

.alpha.-Methylbutyraldehyde

(RS)-2-Methylbutanal

MFCD00006984

(+/-)-2-Methylbutanal

(+/-)-2-methylbutyraldehyde

.alpha.-Methylbutyric aldehyde

DTXSID2021818

CHEBI:16182

47H597M1YY

NSC-77077

alpha-Methylbutanal

DTXCID201818

alpha-Methylbutyraldehyde

alpha-2-Methyl-n-butanal

alpha-Methylbutyric aldehyde

CAS-96-17-3

2-Methyl-Butanal

CCRIS 2944

2-Methylbutyraldehyde (natural)

EINECS 202-485-6

BRN 1633540

UNII-47H597M1YY

AI3-33276

2-methyl butanal

2-methylbutan-1-al

RS)-2-Methylbutanal

sec-C4H9CHO

2-methyl-butyraldehyde

EC 202-485-6

2-Methylbutyraldehyde, 95%

3-01-00-02813 (Beilstein Handbook Reference)

(.+/-.)-2-Methylbutanal

WLN: VHY2&1

2-METHYL BUTANAL [FCC]

CHEMBL2270060

ACETALDEHYDE, METHYLETHYL-

NSC77077

STR03931

Tox21_201242

Tox21_302866

2-METHYLBUTYRALDEHYDE [FHFI]

2-Methylbutyraldehyde, >=95%, FG

2-Methylbutyraldehyde, natural, 98%

AKOS009107038

NCGC00249003-01

NCGC00256324-01

NCGC00258794-01

2-Methylbutyraldehyde, analytical standard

57456-98-1

DB-057627

M0166

NS00005134

EN300-26307

C02223

F71422

Q15633241

Microorganism:

Yes

IUPAC name

2-methylbutanal

SMILES

CCC(C)C=O

Inchi

InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3

Formula

C₅H₁₀O

PubChem ID

7284

Molweight

86.13

LogP

1.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

16182

Supernatural-ID

SN0038761

mVOC Specific Details

Boiling Point

Degree	Reference
90 median

MS-Links

MS-Links

1D-NMR-Links

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Proteus Mirabilis	NA	NA	Thorn et al. 2011
Prokaryota	Staphylococcus Aureus	NA	NA	Thorn et al. 2011
Prokaryota	Staphylococcus Aureus	NA	NA	Jia et al. 2010
Prokaryota	Klebsiella Pneumoniae	NA	NA	Rees et al. 2016a
Prokaryota	Streptococcus Pneumoniae	NA	NA	Mellors et al. 2018
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Neerincx et al. 2016
Prokaryota	Corynebacterium Xerosis		NA	Timm et al. 2018
Eukaryota	Fusarium Acuminatum		roots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticum	Schenkel et al. 2018
Eukaryota	Fusarium Oxysporum		roots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticum	Schenkel et al. 2018
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Prokaryota	Staphylococcus Epidermidis		DSMZ - Deutsche Sammlung von Mikroorganismen und Zellkulturen	Verhulst et al. 2009
Prokaryota	Paenibacillus Polymyxa		NA	Mülner et al. 2021
Eukaryota	Aspergillus Flavus		ITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, Italy	Josselin et al. 2021
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Staphylococcus Aureus		National Collections of Industrial Food and Marine Bacteria, American Type Culture Collection, Southmead Hospital	Slade et al. 2022
Eukaryota	Trichoderma Viride		NA	Hung et al. 2013
Eukaryota	Tuber Panniferum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Ceratocystis Sp.	n/a	NA	Stotzky and Schenck 1976
Eukaryota	Thielaviopsis Basicola	n/a	NA	Stotzky and Schenck 1976
Prokaryota	Serratia Sp.	n/a	NA	Bruce et al. 2004
Eukaryota	Saccharomyces Cerevisiae	n/a	NA	Bruce et al. 2004
Eukaryota	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Prokaryota	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Prokaryota	Staphylococcus Sp.	n/a	NA	Schulz and Dickschat 2007
Eukaryota	Tuber Melanosporum	n/a	NA	Splivallo et al. 2007
Eukaryota	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Borchii	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Magnatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Brumale	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Oligospermum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Uncinatum	n/a	France, Italy, Switzerland, the UK, Austria, Romania, and Hungary	Splivallo et al. 2012
Prokaryota	Staphylococcus Aureus	n/a	NA	Hettinga et al. 2008
Prokaryota	Streptococcus Uberis	n/a	NA	Hettinga et al. 2008
Prokaryota	Streptococcus Dysgalactiae	n/a	NA	Hettinga et al. 2008
Prokaryota	Coagulase-negative Staphylococci	n/a	NA	Hettinga et al. 2008
Eukaryota	Aspergillus Sp.		NA	Jelen and Grabarkiewicz-Szczesna 2005
Eukaryota	Fusarium Sp.		NA	Jelen and Grabarkiewicz-Szczesna 2005
Prokaryota	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al. 2011
Prokaryota	Proteus Sp.	na	from Microbial Type Culture Collection, Chandigarh and Sri Ramachandra University, Chennai, Tamilnadu, India	Aarthi et al. 2014
Prokaryota	Lactobacillus Helveticus	na	yoghurt	Pogačić et al. 2016
Eukaryota	Tuber Melanosporum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Prokaryota	Staphylococcus Equorum	NA	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Psychrobacillus Vulpis	NA	NA	Toral et al. 2021
	Meyerozyma Guilliermondii			Xiong et al. 2023
	Staphylococcus Aureus			Wang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Proteus Mirabilis	TYE	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	TYE	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SPME/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	human blood	SPME/GCxGC-MS	no
Prokaryota	Streptococcus Pneumoniae	Modified Lacks Media	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Brain Heart Infusion	TD/GC-MS	no
Prokaryota	Corynebacterium Xerosis	TSA	SPME, GC-MS	no
Eukaryota	Fusarium Acuminatum	Malt extract	SPME, GC-MS	no
Eukaryota	Fusarium Oxysporum	Malt extract	SPME, GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	blood agar	GC-MS	no
Prokaryota	Paenibacillus Polymyxa	TSA media, Landy media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	TSA media	HS-SPME/GC-MS	no
Eukaryota	Aspergillus Flavus	SNA media	SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Staphylococcus Aureus	TS agar/blood agar	HS-SPME/GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	yes
Eukaryota	Tuber Panniferum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Ceratocystis Sp.	n/a	n/a	no
Eukaryota	Thielaviopsis Basicola	n/a	n/a	no
Prokaryota	Serratia Sp.	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	n/a	n/a	no
Eukaryota	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Eukaryota	Tuber Melanosporum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Prokaryota	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Prokaryota	Staphylococcus Sp.	n/a	n/a	no
Eukaryota	Tuber Melanosporum	n/a	n/a	no
Eukaryota	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Borchii	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Brumale	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Oligospermum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Uncinatum	n/a	SPME-GC-MS	no
Prokaryota	Staphylococcus Aureus	Milk	HS-SPME/GC-MS	no
Prokaryota	Streptococcus Uberis	Milk	HS-SPME/GC-MS	no
Prokaryota	Streptococcus Dysgalactiae	Milk	HS-SPME/GC-MS	no
Prokaryota	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS	no
Eukaryota	Aspergillus Sp.			no
Eukaryota	Fusarium Sp.			no
Prokaryota	Staphylococcus Sciuri	866 liquid medium	SPME-GC/MS	no
Prokaryota	Proteus Sp.	LB broth	GC/MS, FT-IR	no
Prokaryota	Lactobacillus Helveticus	curd-based broth medium	GC/MS	yes
Eukaryota	Tuber Melanosporum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Staphylococcus Equorum	MOLP	HS-SPME-GC/MS	no
Prokaryota	Staphylococcus Equorum	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no
	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no

Furan-2-carbaldehyde

Mass-Spectra

Compound Details

Synonymous names

FURFURAL

2-Furaldehyde

furan-2-carbaldehyde

98-01-1

2-Furancarboxaldehyde

Furaldehyde

Furfuraldehyde

Fural

2-Formylfuran

2-Furanaldehyde

2-Furancarbonal

Furancarbonal

Furfurole

2-Furfural

Furfurylaldehyde

2-Furfuraldehyde

Pyromucic aldehyde

Furale

Furole

Furol

2-Furylaldehyde

2-Furylcarboxaldehyde

2-Furyl-methanal

Furfurale

Furyl-methanal

2-Furylmethanal

2-Furil-metanale

Furan-2-carboxaldehyde

2-furancarbaldehyde

Quakeral

Fufural

alpha-Furole

2-Formylofuran

2-Formyl furan

2-Furankarbaldehyd

Nci-C56177

alpha-Furfuraldehyde

Furfural (natural)

Rcra waste number U125

Furaldehydes

Caswell No. 466

FEMA No. 2489

furan-2-aldehyde

NSC 8841

CCRIS 1044

HSDB 542

CHEBI:34768

UNII-DJ1HGI319P

.alpha.-Furole

EINECS 202-627-7

DJ1HGI319P

MFCD00003229

EPA Pesticide Chemical Code 043301

BRN 0105755

2-furancarboxyaldehyde

DTXSID1020647

AI3-04466

NSC-8841

DTXCID50647

EC 202-627-7

5-17-09-00292 (Beilstein Handbook Reference)

NCGC00091328-01

FURFURAL (IARC)

FURFURAL [IARC]

Furfurale [Italian]

2-Formylofuran [Polish]

2-Furankarbaldehyd [Czech]

CAS-98-01-1

2-Furil-metanale [Italian]

UN1199

RCRA waste no. U125

Hydrojasmal

Furfuralu

a-furfuraldehyde

Qo furfural

a-Furole

alpha-furaldehyde

2-furanal

Furfural ACS grade

furan-2 carbaldehyde

FURFURALDEHYDES

Furfural, 99%

2-Furaldehyde, 8CI

2-furan-carboxaldehyde

2-Furanocarboxyaldehyde

FURFURAL [FHFI]

FURFURAL [HSDB]

FURFURAL [INCI]

FURFURAL [FCC]

FURFURAL [MI]

2-Furylaldehyde xypropane

U1199

WLN: T5OJ BVH

BIDD:ER0698

FURAL/PYROMUCIC ALDEHYDE

Furfural, ACS reagent, 99%

CHEMBL189362

QSPL 006

QSPL 102

FEMA 2489

Furan-2-carbaldehyde (Furfural)

NSC8841

Furfural, >=98%, FCC, FG

Furfural, for synthesis, 98.0%

STR00358

Tox21_111114

Tox21_202191

Tox21_300170

BDBM50486229

Furaldehydes [UN1199] [Poison]

STL283124

AKOS000118907

AM81812

Furfural, analytical reference material

MCULE-5757882837

Furfural 100 microg/mL in Acetonitrile

USEPA/OPP Pesticide Code: 043301

Furfural, natural, >=98%, FCC, FG

Furfural, SAJ first grade, >=99.0%

NCGC00091328-02

NCGC00091328-03

NCGC00091328-04

NCGC00253954-01

NCGC00259740-01

BP-31002

DB-003668

CS-0015696

F0073

NS00003316

EN300-18110

ASCORBIC ACID IMPURITY A [EP IMPURITY]

A845786

Q412429

F1294-0048

InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4

furfural; furfuraldehyde; furfurol; 2-furaldehyde; 2-furancarboxaldehyde; furan-2-carboxaldehyde

Microorganism:

Yes

IUPAC name

furan-2-carbaldehyde

SMILES

C1=COC(=C1)C=O

Inchi

InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

Formula

C₅H₄O₂

PubChem ID

7362

Molweight

96.08

LogP

0.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds aldehydes furan derivatives

CHEBI-ID

34768

Supernatural-ID

SN0138568

mVOC Specific Details

Boiling Point

Degree	Reference
161.7 °C peer reviewed

Volatilization

The Henry's Law constant for furfural is estimated as 3.8X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 2.21 mm Hg(1), and water solubility, 7.41X10+4 mg/L(2). This Henry's Law constant indicates that furfural is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 9.6 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 73 days(SRC). Furfural's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of furfural from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 140 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Koc of furfural is estimated as 40(SRC), using a log Kow of 0.41(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that furfural is expected to have very high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 11 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
2.21 mm Hg at 25 deg C (est)	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 63973

MS-MS Spectrum 121019

MS-MS Spectrum 121017

MS-MS Spectrum 63972

MS-MS Spectrum 121018

MS-MS Spectrum 63974

1D-NMR-Links

1D NMR Spectrum 4008

1D NMR Spectrum 4295

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004917

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005200

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007324

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008700

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Davis et al. 2020
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Neerincx et al. 2016
Prokaryota	Staphylococcus Epidermidis		DSMZ - Deutsche Sammlung von Mikroorganismen und Zellkulturen	Verhulst et al. 2009
Prokaryota	Bacillus Cereus	n/a	NA	Blom et al. 2011
Prokaryota	Cellulomonas Uda	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Caledonica	n/a	NA	Blom et al. 2011
Prokaryota	Chromobacterium Violaceum	n/a	NA	Blom et al. 2011
Prokaryota	Cupriavidus Necator	n/a	NA	Blom et al. 2011
Prokaryota	Pandoraea Norimbergensis	n/a	NA	Blom et al. 2011
Prokaryota	Pseudomonas Aeruginosa	n/a	NA	Blom et al. 2011
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Entomophila	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Marcescens	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Plymuthica	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Andropogonis	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Caryophylli	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Pyrrocinia	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Sacchari	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Sordidicola	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Terricola	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Thailandensis	n/a	NA	Blom et al. 2011
Prokaryota	Escherichia Coli	n/a	NA	Blom et al. 2011
Prokaryota	Pseudomonas Putida	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Proteamaculans	n/a	NA	Blom et al. 2011
Prokaryota	Stenotrophomonas Rhizophila	n/a	NA	Blom et al. 2011
Eukaryota	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Fusarium Culmorum	na	sandy dune soil, Netherlands	Schmidt et al. 2015
Eukaryota	Ceratocystis Sp.	Probably an active stimulator of germinatinon of uredospores of Puccinia graminis.	NA	Stotzky and Schenck 1976
Eukaryota	Thielaviopsis Basicola	Probably an active stimulator of germinatinon of uredospores of Puccinia graminis.	NA	Stotzky and Schenck 1976
Eukaryota	Puccinia Graminis	Probably an active stimulator of germinatinon of uredospores of Puccinia graminis.	NA	Stotzky and Schenck 1976
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Eukaryota	Fomitopsis Pinicola	na	Germany	Rösecke et al. 2000
Eukaryota	Pleurotus Eryngii	na	na	Usami et al. 2014
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	LB broth	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Brain Heart Infusion	TD/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	blood agar	GC-MS	no
Prokaryota	Bacillus Cereus	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Cellulomonas Uda	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Caledonica	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Chromobacterium Violaceum	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Cupriavidus Necator	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pandoraea Norimbergensis	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pseudomonas Aeruginosa	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pseudomonas Chlororaphis	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Serratia Entomophila	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Serratia Marcescens	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Serratia Plymuthica	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Andropogonis	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Caryophylli	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Pyrrocinia	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Sacchari	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Sordidicola	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Terricola	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Thailandensis	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Escherichia Coli	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pseudomonas Putida	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Serratia Proteamaculans	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Stenotrophomonas Rhizophila	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Eukaryota	Tuber Aestivum	n/a	n/a	no
Eukaryota	Fusarium Culmorum	water agar supplied with artificial root exudates	GC/MS-Q-TOF	no
Eukaryota	Ceratocystis Sp.	n/a	n/a	no
Eukaryota	Thielaviopsis Basicola	n/a	n/a	no
Eukaryota	Puccinia Graminis	n/a	n/a	no
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	n/a	no
Prokaryota	Collimonas Fungivorans	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Collimonas Pratensis	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Eukaryota	Fomitopsis Pinicola	na	GC/MS	no
Eukaryota	Pleurotus Eryngii	na	GC/MS, GC-O, AEDA	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no

2-benzylideneoctanal

Compound Details

Synonymous names

alpha-Hexylcinnamaldehyde

101-86-0

2-Benzylideneoctanal

Octanal, 2-(phenylmethylene)-

2-(Phenylmethylene)octanal

.alpha.-Hexylcinnamaldehyde

DTXSID4026684

hexyl cinnamaldehyde

alpha-hexyl-cinnamaidehyde

alpha-hexyl-cinnamaldehyde

alpha-n-hexyl cinnamaldehyde

SCHEMBL113171

CHEMBL3183766

AKOS028108454

MCULE-1890142461

NCGC00247907-01

NS00002490

Microorganism:

Yes

IUPAC name

2-benzylideneoctanal

SMILES

CCCCCCC(=CC1=CC=CC=C1)C=O

Inchi

InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3

Formula

C₁₅H₂₀O

PubChem ID

7585

Molweight

216.32

LogP

4.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids aromatic compounds aldehydes aromatic aldehydes

CHEBI-ID

55365

Supernatural-ID

SN0115860

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no

Results for: chemical Classification: aldehydes

4-hydroxybenzaldehyde

Compound Details

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Acetaldehyde

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Benzaldehyde

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Butanal

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4-propan-2-ylbenzaldehyde

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Octanal

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Propanal

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Formaldehyde

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Oxaldehydic Acid

Compound Details

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2-oxopropanal

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Hexadecanal

Compound Details

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2-phenylacetaldehyde

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4-hydroxy-3-methoxybenzaldehyde

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Hexanal

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2-methylpropanal

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2-methylprop-2-enal

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2-hydroxybenzaldehyde

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2-methylbutanal

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Furan-2-carbaldehyde

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2-benzylideneoctanal

Compound Details

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Results for:
chemical Classification: aldehydes