Results for:
Species: Bacillus subtilis

Signature

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis	antifungal activity against Alternaria solani	isolate from rhizosphere of potato in Shandong and Hebei Province in China	Zhang et al. 2020

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	yes

Benzoic Acid

Mass-Spectra

Compound Details

Synonymous names

benzoic acid

65-85-0

Dracylic acid

benzenecarboxylic acid

Carboxybenzene

Benzeneformic acid

phenylformic acid

Benzenemethanoic acid

Phenylcarboxylic acid

benzoate

Retardex

Benzoesaeure GK

Benzoesaeure GV

Retarder BA

Tenn-Plas

Acide benzoique

Salvo liquid

Solvo powder

Benzoesaeure

Benzoic acid, tech.

Unisept BZA

HA 1 (acid)

Kyselina benzoova

Benzoic acid (natural)

HA 1

Benzoate (VAN)

Benzenemethonic acid

FEMA No. 2131

Vevovitall

Acido benzoico

Menno-florades

NSC 149

Benzoesaeure [German]

Caswell No. 081

Diacylic acid

Oracylic acid

Benzoicum acidum

CCRIS 1893

HSDB 704

Acide benzoique [French]

Acido benzoico [Italian]

E 210

Kyselina benzoova [Czech]

AI3-0310

AI3-03710

Diacylate

EPA Pesticide Chemical Code 009101

CHEBI:30746

Salvo powder

Acidum benzoicum

NSC-149

UNII-8SKN0B0MIM

E210

Salvo, liquid

Solvo, powder

8SKN0B0MIM

Benzoic acid (e 210)

EINECS 200-618-2

Tennplas

DTXSID6020143

Retarded BA

INS-210

Aromatic carboxylic acid

MFCD00002398

Benzoic acid [USP:JAN]

BENZOIC-4-D1 ACID

DTXCID80143

Benzoic acid-ring-UL-14C

INS NO.210

E-210

EC 200-618-2

Benzeneformate

Phenylformate

Benzenemethanoate

Phenylcarboxylate

Benzenecarboxylate

Benzoic acid 100 microg/mL in Acetone

Benzoic acid (USP:JAN)

BENZOIC ACID (II)

BENZOIC ACID [II]

Benzoic Acid 2000 microg/mL in Dichloromethane

BENZOIC ACID (MART.)

BENZOIC ACID [MART.]

BENZOIC ACID (USP-RS)

BENZOIC ACID [USP-RS]

BENZOIC ACID (EP MONOGRAPH)

BENZOIC ACID [EP MONOGRAPH]

BENZOIC ACID (USP MONOGRAPH)

BENZOIC ACID [USP MONOGRAPH]

Acid, Benzoic

Benzoic acid [USAN:JAN]

CAS-65-85-0

MFCD00002400

NSC7918

B A

Benzoic acid (TN)

phenylcarboxy

Dracylate

ProvitaCombat

benzoic aicd

benzoic-acid

benzoic_acid

bezoic acid

Aromatic acid

benzenecarboxylic

Benzoicum Ac

Eyelids Wipes

benzoic- acid

Provita Equiband

Retarder BAX

1gyx

1kqb

Rheumatism Diarrhea

Sodium benzoic acid

Benzoic Acid,(S)

CARBOXYLBENZENE

DIACYCLIC ACID

DRACYCLIC ACID

benzene carboxylic acid

760 - Preservatives

BENZOICACID-D5

ANTAZOLINE_met016

WLN: QVR

benzene-2-carboxylic acid

EUCATROPINE_met034

CYCLANDELATE_met022

BENZOIC ACID [MI]

Benzoic acid, ACS reagent

bmse000300

CHEMBL541

Epitope ID:139965

BENZOIC ACID [FCC]

BENZOIC ACID [JAN]

SCHEMBL1378

BENZOIC ACID [FHFI]

BENZOIC ACID [HSDB]

BENZOIC ACID [INCI]

SAMPL4, O1

TRIPELENNAMINE_met034

Benzoic acid (JP17/USP)

BENZOIC ACID [VANDF]

MLS002415717

27 - Preservatives in Cream

BIDD:ER0597

BENZOIC ACID [WHO-DD]

BENZOIC ACID [WHO-IP]

Benzoic acid, AR, >=99%

Benzoic acid, LR, >=99%

NSC149

31 - Preservatives in Mascara

BENZOICUM ACIDUM [HPUS]

FEMA 2131

Benzoic acid (7CI,8CI,9CI)

Benzoic acid, analytical standard

Benzoic acid, p.a., 99.5%

BENZOIC ACID [GREEN BOOK]

BDBM197302

Benzoic-2,3,4,5,6-d5 acid

HMS2092F18

HMS2267D03

HMS3652B03

Pharmakon1600-01503001

HY-N0216

Tox21_202403

Tox21_300180

NSC758203

s4161

STK301730

Benzoic acid, ReagentPlus(R), 99%

AKOS000119619

BS-3752

CCG-213088

DB03793

MCULE-4467353796

NSC-758203

ACIDUM BENZOICUM [WHO-IP LATIN]

Benzoic acid, >=99.5%, FCC, FG

USEPA/OPP Pesticide Code: 009101

Benzoic acid, ACS reagent, >=99.5%

NCGC00091886-01

NCGC00091886-02

NCGC00091886-03

NCGC00091886-05

NCGC00254112-01

NCGC00259952-01

TIAPROFENIC ACID IMPURITY D [EP]

Benzoic acid, USP, 99.5-100.5%

BP-30148

SMR001252220

SY009192

SY236257

Benzoic acid, tested according to Ph.Eur.

SBI-0206720.P001

Benzoic acid, SAJ first grade, >=99.5%

DB-029471

B0062

B2635

CS-0008257

NS00008785

SW219833-1

Benzoic acid, natural, >=99.5%, FCC, FG

Benzoic acid, SAJ special grade, >=99.5%

Benzoic acid, Vetec(TM) reagent grade, 98%

EN300-18007

2-BENZOYL-5-METHOXYBENZOQUINONE_met032

Benzoic acid, meets USP testing specifications

Benzoic acid, purified by sublimation, >=99%

C00180

C00539

D00038

D85168

MEFENAMIC ACID IMPURITY D [EP IMPURITY]

AB00949635_05

AB00949635_06

A835250

A934445

Benzoic Acid Zone Refined (number of passes:20)

Q191700

SR-05000001919

Benzoic acid, puriss. p.a., ACS reagent, 99.9%

SR-05000001919-1

0BE368DC-6DE6-4927-AECF-E4BB2968A4A0

GLYCOPYRRONIUM BROMIDE IMPURITY D [EP IMPURITY]

Melting point standard 121-123C, analytical standard

METRONIDAZOLE BENZOATE IMPURITY C [EP IMPURITY]

Z57127480

F2191-0092

HYDROUS BENZOYL PEROXIDE IMPURITY B [EP IMPURITY]

Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard

Benzoic acid, Standard for quantitative NMR, TraceCERT(R)

METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY I [EP]

Benzoic acid, European Pharmacopoeia (EP) Reference Standard

Mettler-Toledo Calibration substance ME 18555, Benzoic acid

Benzoic acid, for calorimetrical determination (approx. 26460 J/g)

Benzoic acid, United States Pharmacopeia (USP) Reference Standard

InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9

SS Benzoic Acid, 2000 mug/mL in dichloromethane, analytical standard

Benzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material

Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric)

14322-82-8

Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%

Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric)

Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (L

ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading

Microorganism:

Yes

IUPAC name

benzoic acid

SMILES

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

Inchi

InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

Formula

C₇H₆O₂

PubChem ID

243

Molweight

122.12

LogP

1.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids aromatic compounds acids carboxylic acids

CHEBI-ID

30746

Supernatural-ID

SN0416870

mVOC Specific Details

Boiling Point

Degree	Reference
249.2 °C peer reviewed

Volatilization

A pKa of 4.20(1) indicates benzoic acid will exist almost entirely in the ionized form at pH values of 5 to 9 and, therefore, volatilization from water or moist soil surfaces is not expected to be an important fate process. Benzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7.0X10-4 mm Hg at 25 deg C(2).
Literature: (1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (2) McEachern DM, Sandoval O; J Phys E 6: 155-161 (1973)

Soil Adsorption

Koc of benzoic acid is estimated as 15(SRC), using a log Kow of 1.87(1) and a regression-derived equation(2). An experimental log Koc of 1.50 (Koc = 31) has been reported, test details not available(3). According to a classification scheme(4), these Koc values suggest that benzoic acid is expected to have very high mobility in soil. The pKa of benzoic acid is 4.20(5), indicating that this compound will exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(6). Freundlich adsorption constants of 0.23, 0 and 0 were reported using Ersum sandy till (pH 4.7; 0.25% OC), Tirstrup melt water sand (pH 6.1; 0.09% OC) and Djursland clayey till (pH 7.6; 0.22% OC), respectively, at 6 deg C. Soils were collected in North Sealand and Djursland, Jutland(7). Benzoic acid displayed negligible adsorption when using a montmorillonite (Volclay bentonite, Upton WY) clay(8).
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. 29 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 19, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (6) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (7) Loekke H; Water Air Soil Pollut 22: 373-87 (1984) (8) Bailey GW et al; Soil Sci Soc Amer Proc 32: 222-34 (1968)

Vapor Pressure

Pressure	Reference
7.0X10-4 mm Hg at 25 deg C	McEachern DM, Sandoval O; J Phys E 6: 155-61 (1973)

MS-Links

MS-MS Spectrum 1757 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5517 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 1756 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5514 - EI-B (HITACHI RMU-7) Positive

MS-MS Spectrum 180881

MS-MS Spectrum 178562

MS-MS Spectrum 5521 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative

MS-MS Spectrum 180880

MS-MS Spectrum 1758 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5516 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 5515 - EI-B (HITACHI RMU-6E) Positive

MS-MS Spectrum 180879

MS-MS Spectrum 5519 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 178561

MS-MS Spectrum 5518 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 5520 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 178560

1D-NMR-Links

1D NMR Spectrum 5096

1D NMR Spectrum 2566 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 5095

1D NMR Spectrum 3263 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 1769 - Varian 600 MHz 1H NMR

Massbank-Links

Massbank Spectrum MSBNK-BAFG-CSL2311108249

Massbank Spectrum MSBNK-BGC_Munich-RP012801

Massbank Spectrum MSBNK-BGC_Munich-RP012802

Massbank Spectrum MSBNK-BGC_Munich-RP012803

Massbank Spectrum MSBNK-BGC_Munich-RP012811

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003197

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003534

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004285

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009208

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP011225

Massbank Spectrum MSBNK-GL_Sciences_Inc-GLS00149

Massbank Spectrum MSBNK-Keio_Univ-KO000319

Massbank Spectrum MSBNK-Keio_Univ-KO000320

Massbank Spectrum MSBNK-Keio_Univ-KO000321

Massbank Spectrum MSBNK-Keio_Univ-KO000322

Massbank Spectrum MSBNK-Osaka_Univ-OUF00127

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS096901

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis		NA	Gao et al. 2018
Eukaryota	Bjerkandera Adusta	n/a	NA	Lapadatescu et al. 2000
Prokaryota	Bacillus Amyloliquefaciens		Agriculture University of Nanjing, China	Tahir et al. 2017
Prokaryota	Bacillus Atrophaeus		Agriculture University of Nanjing, China	Tahir et al. 2017
Eukaryota	Agaricus Blazei	na	Korea	Kim et al. 2008
Eukaryota	Sparassis Crispa	na	Korea	Kim et al. 2008
Eukaryota	Phellinus Linteus	na	Korea	Kim et al. 2008
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
	Bacillus Toyonensis			Koilybayeva et al. 2023
	Bacillus Acidiproducens			Koilybayeva et al. 2023
	Bacillus Cereus			Koilybayeva et al. 2023
	Bacillus Safensis			Koilybayeva et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	Luria-Bertani (LB) agar	HS / SPME / GC-MS	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 Amyloliquefaciens	LB	SPME-GC-MS	no
Prokaryota	Bacillus Atrophaeus	LB	SPME-GC-MS	no
Eukaryota	Agaricus Blazei	na	HPLC	yes
Eukaryota	Sparassis Crispa	na	HPLC	yes
Eukaryota	Phellinus Linteus	na	HPLC	yes
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Prokaryota	Peribacillus Sp.	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
	Bacillus Toyonensis	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

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

1,2-diphenylethanone

Compound Details

Synonymous names

Deoxybenzoin

2-Phenylacetophenone

1,2-Diphenylethanone

451-40-1

Benzyl phenyl ketone

Ethanone, 1,2-diphenyl-

DESOXYBENZOIN

1,2-Diphenylethan-1-one

Phenyl benzyl ketone

Acetophenone, 2-phenyl-

Benzoin, deoxy-

1,2-diphenyl-ethanone

benzylphenylketone

MFCD00003081

F17V6C9PZX

DTXSID6044430

NSC-131456

WLN: RV1R

EINECS 207-193-2

UNII-F17V6C9PZX

NSC 131456

BRN 1072876

desoxybenzoine

deoxy benzoin

AI3-10583

BzBn

a-phenylacetophenone

?2-Phenylacetophenone

1, 2-diphenylethanone

1,2 diphenyl ethanone

1,2 diphenyl-ethanone

Enamine_004883

1,2-Diphenyl-1-ethanone

2-Phenylacetophenone, 97%

SCHEMBL24800

4-07-00-01393 (Beilstein Handbook Reference)

F3297-0011

1,2-DI(PHENYL)ETHANONE

CHEMBL3182695

DTXCID4024430

NSC6097

1,2-diphenylethanone;Deoxybenzoin

HMS1407N21

AMY39030

HY-Y1777

NSC-6097

D-(+)-fucose;6-deoxy-D-galactose

Tox21_302159

NSC131456

NSC249236

STL264189

AKOS001050203

CCG-103088

MCULE-1900838211

NSC-249236

NCGC00255911-01

AC-11645

AS-11947

CAS-451-40-1

SY010613

DB-051270

B0435

CS-0019389

EU-0066752

NS00021160

EN300-17086

A826725

AH-034/32462010

SR-01000388911

SR-01000388911-1

W-106163

Q27277503

Z56876371

InChI=1/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H

Microorganism:

Yes

IUPAC name

1,2-diphenylethanone

SMILES

C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2

Inchi

InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2

Formula

C₁₄H₁₂O

PubChem ID

9948

Molweight

196.24

LogP

3.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids aromatic compounds ketones aromatic ketones

Supernatural-ID

SN0274787

mVOC Specific Details

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005714

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis	antifungal activity against Alternaria solani	isolate from rhizosphere of potato in Shandong and Hebei Province in China	Zhang et al. 2020

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	yes

1-phenylpropan-1-one

Mass-Spectra

Compound Details

Synonymous names

Propiophenone

93-55-0

1-phenylpropan-1-one

Ethyl phenyl ketone

Propionylbenzene

PHENYL ETHYL KETONE

1-Propanone, 1-phenyl-

1-Phenyl-1-propanone

Ketone, ethyl phenyl

Propionphenone

1-Phenyl-propan-1-one

USAF EK-1235

FEMA No. 3469

NSC 16937

2-methyl-acetophenone

E599A8OKQH

DTXSID2044470

CHEBI:425902

NSC-16937

2-Methyl acetophenone

HSDB 1177

EINECS 202-257-6

UNII-E599A8OKQH

BRN 0606215

propiophenon

Benzoylethane

phenylethylketone

AI3-00951

FEMA 3469

1-phenylpropanone

3szb

methyl-acetophenone

Propiophenone, 99%

Propiophenone, >=99%

PROPIOPHENONE [MI]

EC 202-257-6

WLN: 2VR

PROPIOPHENONE [FHFI]

SCHEMBL76464

4-07-00-00680 (Beilstein Handbook Reference)

PROPIOPHENONE [WHO-DD]

CHEMBL193446

DTXCID0024470

Propiophenone, analytical standard

PHENYL ETHYL KETONE [HSDB]

NSC16937

Tox21_302025

BBL027754

MFCD00009309

STL282500

AKOS000119030

MCULE-1646597293

CAS-93-55-0

NCGC00255954-01

Propiophenone, purum, >=99.0% (GC)

VS-08588

1-PROPANONE,1-PHENYL PROPIOPHENONE

NS00009925

P0519

1-PROPANONE,1-PHENYL PROPIOPHENONE

EN300-19183

Propiophenone, Vetec(TM) reagent grade, 99%

Q415446

W-100239

F0001-2238

Z104473068

InChI=1/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H

Microorganism:

Yes

IUPAC name

1-phenylpropan-1-one

SMILES

CCC(=O)C1=CC=CC=C1

Inchi

InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

Formula

C₉H₁₀O

PubChem ID

7148

Molweight

134.17

LogP

2.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids aromatic compounds aromatic ketones ketones

CHEBI-ID

425902

Supernatural-ID

SN0193334

mVOC Specific Details

Boiling Point

Degree	Reference
218.0 DEG C @ 760 MM HG	Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 1244

Volatilization

The Henry's Law constant for phenyl ethyl ketone is estimated as 1.3X10-4 atm-cu m/mole at 20 deg C(SRC) from its experimental values for vapor pressure, 0.15 mm Hg at 20 deg C(1), and water solubility, 2000 mg/l at 20 deg C(1). This value indicates that phenyl ethyl ketone 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 11 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 7 days(2,SRC). Phenyl ethyl ketone's vapor pressure(1) and Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil may occur(SRC).
Literature: (1) Papa AJ, Sherman PDJR; Kirk Othmer Encycl Chem Tech 3rd ed NY,NY: Wiley 13: 894-941 (1981) (2) 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 phenyl ethyl ketone is estimated as approximately 370(SRC), using an experimental log Kow of 2.19(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that phenyl ethyl ketone has medium mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR: Hydrophobic, Electronic, and Steric Constants. ACS Professional Reference Book. Heller SR (consult ed) Washington, DC: Amer Chem Soc pg 57 (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: 23 (1983)

Vapor Pressure

Pressure	Reference
1.5 mm Hg at 20 deg C	Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. V13 897 (1981)

MS-Links

MS-MS Spectrum 144737

MS-MS Spectrum 83190

MS-MS Spectrum 144736

MS-MS Spectrum 144735

MS-MS Spectrum 83192

MS-MS Spectrum 83191

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001662

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002577

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004119

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004792

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007142

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis	antifungal activity against Alternaria solani	isolate from rhizosphere of potato in Shandong and Hebei Province in China	Zhang et al. 2020
Prokaryota	Burkholderia Ambifaria		NA	Groenhagen et al. 2013
Prokaryota	Burkholderia Pyrrocinia	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Thailandensis	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Proteamaculans	n/a	NA	Blom et al. 2011
Prokaryota	Lactobacillus Fermentum	na	na	Pogačić et al. 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	no
Prokaryota	Burkholderia Ambifaria	Luria-Bertani medium, Malt Extract		yes
Prokaryota	Burkholderia Pyrrocinia	MR-VP, 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 Thailandensis	LB, MR-VP, 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 Proteamaculans	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Lactobacillus Fermentum	curd-based broth medium	GC/MS	yes

2-methyl-5-propan-2-ylpyrazine

Compound Details

Synonymous names

2-Isopropyl-5-methylpyrazine

13925-05-8

2-Methyl-5-(1-methylethyl)pyrazine

Pyrazine, 2-methyl-5-(1-methylethyl)-

2-methyl-5-propan-2-ylpyrazine

2-Methyl-5-isopropylpyrazine

5-Isopropyl-2-methylpyrazine

2-methyl-5-isopropyl pyrazine

Pyrazine, 2-isopropyl-5-methyl-

FEMA No. 3554

818RIW504V

2-methyl-5-(propan-2-yl)pyrazine

UNII-818RIW504V

2-Methyl-5-i-propylpyrazin

SCHEMBL179362

2-isopropyl-5-methyl-pyrazine

DTXSID7065677

FEMA 3554

CHEBI:193643

2-Methyl-5-(1-methylethyl)-Pyrazine

AKOS006326657

AS-59519

2-Methyl-5-(1-methylethyl)pyrazine, 9CI

DB-116848

5-ISOPROPYL-2-METHYLPYRAZINE [FHFI]

CS-0059950

NS00124338

W18369

A922235

Q27269228

Microorganism:

Yes

IUPAC name

2-methyl-5-propan-2-ylpyrazine

SMILES

CC1=CN=C(C=N1)C(C)C

Inchi

InChI=1S/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3

Formula

C₈H₁₂N₂

PubChem ID

61700

Molweight

136.19

LogP

1.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds heterocyclic compounds pyrazines nitrogen compounds

CHEBI-ID

193643

Supernatural-ID

SN0284993

mVOC Specific Details

Boiling Point

Degree	Reference
190 median

MS-Links

MS-MS Spectrum 79191

MS-MS Spectrum 139732

MS-MS Spectrum 139731

MS-MS Spectrum 79193

MS-MS Spectrum 79192

MS-MS Spectrum 139733

MS-Links

GC-MS Spectrum 2991

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Aspergillus Fumigatus	NA	NA	Heddergott et al. 2014
Prokaryota	Bacillus Subtilis			Zhang et al. 2021
Prokaryota	Paenibacillus Polymyxa		NA	Mülner et al. 2021
Prokaryota	Chondromyces Crocatus	n/a	NA	Schulz et al. 2004
Eukaryota	Pleurotus Cystidiosus	na	na	Usami et al. 2014
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Chondromyces Crocatus	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Klebsiella Pneumoniae	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Burkholderia Ambifaria	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere	Groenhagen et al. 2013
Prokaryota	Sulfitobacter Pontiacus	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Loktanella Hongkongensis	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Roseobacter Gallaeciensis	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Sulfitobacter Sp.	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Stappia Marina	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Dinoroseobacter Shibae	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Jannaschia Helgolandensis	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Oceanibulbus Indolifex	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Chondromyces Crocatus	n/a	NA	Dickschat et al. 2005_6

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Aspergillus Fumigatus	Brian FE supp.	SPME/GC-MS	no
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	Landy media	HS-SPME/GC-MS	no
Prokaryota	Chondromyces Crocatus	n/a	n/a	no
Eukaryota	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	no
Prokaryota	Paenibacillus Polymyxa	n/a	n/a	no
Prokaryota	Klebsiella Pneumoniae	n/a	n/a	no
Prokaryota	Burkholderia Ambifaria	Luria-Bertani medium, Malt Extract	n/a	no
Prokaryota	Sulfitobacter Pontiacus	n/a	n/a	no
Prokaryota	Loktanella Hongkongensis	n/a	n/a	no
Prokaryota	Roseobacter Gallaeciensis	n/a	n/a	no
Prokaryota	Sulfitobacter Sp.	n/a	n/a	no
Prokaryota	Stappia Marina	n/a	n/a	no
Prokaryota	Dinoroseobacter Shibae	n/a	n/a	no
Prokaryota	Jannaschia Helgolandensis	n/a	n/a	no
Prokaryota	Oceanibulbus Indolifex	n/a	n/a	no

2-ethyl-5-methylpyrazine

Mass-Spectra

Compound Details

Synonymous names

2-ETHYL-5-METHYLPYRAZINE

13360-64-0

Pyrazine, 2-ethyl-5-methyl-

2-Methyl-5-ethylpyrazine

5-ethyl-2-methylpyrazine

2-Ethyl-5-methyl pyrazine

FEMA No. 3154

2,5-Methylethylpyrazine

2-Ethyl-5-methylpyrazine, 9CI, 8CI

Pyrazine, 5-ethyl-2-methyl

W41R8X574D

2-Ethyl-5-methylpyrazine(contains 2-Ethyl-6-methylpyrazine)

BRN 0956719

EINECS 236-416-6

UNII-W41R8X574D

AI3-34443

2-Ethyl-5-methyl-pyrazine

CHEMBL94558

SCHEMBL110053

DTXSID6065422

FEMA 3154

5-METHYL-2-ETHYLPYRAZINE

CHEBI:141542

EINECS 253-175-2

ETHYL-5-METHYLPYRAZINE, 2-

MFCD09039261

AKOS006272101

2-ETHYL-5-METHYLPYRAZINE [FHFI]

AS-50066

NS00021609

E78081

A806643

W-108295

Q27292273

98% pound mixture of 2-Ethyl-5-methylpyrazine and 2-ethyl-6-methylpyrazine pound(c)

Microorganism:

Yes

IUPAC name

2-ethyl-5-methylpyrazine

SMILES

CCC1=NC=C(N=C1)C

Inchi

InChI=1S/C7H10N2/c1-3-7-5-8-6(2)4-9-7/h4-5H,3H2,1-2H3

Formula

C₇H₁₀N₂

PubChem ID

25915

Molweight

122.17

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds heterocyclic compounds pyrazines nitrogen compounds

CHEBI-ID

141542

Supernatural-ID

SN0277536

mVOC Specific Details

MS-Links

MS-MS Spectrum 46027

MS-MS Spectrum 134110

MS-MS Spectrum 46026

MS-MS Spectrum 134109

MS-MS Spectrum 46028

MS-MS Spectrum 134111

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Davis et al. 2020
Prokaryota	Pseudomonas Putida	inhibitory activity against oomycete and fungal pathogens, antibacterial activity against R. pseudosolanacearum, dimethyl trisulphide nematicidal activity against R. similis, effect against Phytophthora rot on black pepper shoot cuttings	Black pepper root	Agisha et al. 2019
Prokaryota	Bacillus Subtilis			Zhang et al. 2021
Prokaryota	Staphylococcus Aureus		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Pseudomonas Aeruginosa		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Sulfitobacter Pontiacus	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Loktanella Hongkongensis	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Roseobacter Gallaeciensis	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Sulfitobacter Sp.	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Stappia Marina	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Dinoroseobacter Shibae	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Oceanibulbus Indolifex	n/a	NA	Dickschat et al. 2005_6
Eukaryota	Fusarium Sp.		NA	Dickschat 2017
Eukaryota	Aspergillus Sp.		NA	Dickschat 2017
Prokaryota	Pseudomonas Putida	na	black pepper root	Sheoran et al. 2015
Prokaryota	Pseudomonas Putida	positive influence of the plant root growth and protection against soil-borne pathogens	NA	Sheoran et al. 2015
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
Prokaryota	Bacillus Subtilis	NA	NA	Lee 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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	LB broth	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	head space GC/MS	no
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB media	HS-SPME/GC-MS	no
Prokaryota	Sulfitobacter Pontiacus	n/a	n/a	no
Prokaryota	Loktanella Hongkongensis	n/a	n/a	no
Prokaryota	Roseobacter Gallaeciensis	n/a	n/a	no
Prokaryota	Sulfitobacter Sp.	n/a	n/a	no
Prokaryota	Stappia Marina	n/a	n/a	no
Prokaryota	Dinoroseobacter Shibae	n/a	n/a	no
Prokaryota	Oceanibulbus Indolifex	n/a	n/a	no
Eukaryota	Fusarium Sp.			no
Eukaryota	Aspergillus Sp.			no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	Headspace GC/MS	no
Prokaryota	Pseudomonas Putida	TSB	Propak Q adsorbent trap/GC-MS	no
Prokaryota	Staphylococcus Equorum	MOLP	HS-SPME-GC/MS	no
Prokaryota	Staphylococcus Equorum	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	MOLP	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.	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	tryptic soy agar (TSA, Panreac Applichem) 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
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
	Citrobacter Freundii	tryptone soya broth (TSB) media	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

2,5-dimethylpyrazine

Mass-Spectra

Compound Details

Synonymous names

2,5-DIMETHYLPYRAZINE

123-32-0

2,5-Dimethyl pyrazine

Pyrazine, 2,5-dimethyl-

2,5-Dimethyl-1,4-diazine

2,5-Dimethylpiazine

2,5-Dimethylparadiazine

NSC 49139

FEMA No. 3272

2,5-Dimethyl-pyrazine

V99Y0MUY1Q

PYRAZINE,2,5-DIMETHYL

CHEBI:89762

MFCD00006147

NSC-49139

CCRIS 2929

2,5-Dimethylpyrazine (natural)

EINECS 204-618-3

UNII-V99Y0MUY1Q

Ketine

AI3-60303

2.5-dimethylpyrazine

2, 5-Dimethylpyrazine

pyrazine, 2,5-dimethyl

SCHEMBL82304

2,5-Dimethylpyrazine, 98%

CHEMBL94709

DTXSID6047652

FEMA 3272

WLN: T6N DNJ B1 E1

2,5 and 2,6-dimethyl pyrazine

AMY23196

BCP08618

NSC49139

2,5-DIMETHYLPYRAZINE [FCC]

2,5-DIMETHYLPYRAZINE [FHFI]

2,5-Dimethylpyrazine, >=98%, FG

AKOS003368403

CS-W019957

MCULE-2763393473

NCGC00184236-01

NCGC00184236-02

2,5-Dimethylpyrazine, analytical standard

AC-10703

AS-17251

HY-34439

DB-003236

2,5-Dimethylpyrazine (contains 2,6-isomer)

D1526

D2171

NS00012335

S3108

EN300-20206

2,5-dimethylpyrazine and 2,6-dimethylpyrazine

P19770

A805045

Q-100107

Q27161950

F0001-0364

Z104477264

InChI=1/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H

25R

Microorganism:

Yes

IUPAC name

2,5-dimethylpyrazine

SMILES

CC1=CN=C(C=N1)C

Inchi

InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3

Formula

C₆H₈N₂

PubChem ID

31252

Molweight

108.14

LogP

0.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds nitrogen compounds pyrazines heterocyclic compounds

CHEBI-ID

89762

Supernatural-ID

SN0202167

mVOC Specific Details

Boiling Point

Degree	Reference
154 median

MS-Links

MS-MS Spectrum 9573

MS-MS Spectrum 9572

MS-MS Spectrum 226866

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007768

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Ahmed et al. 2023
Prokaryota	Klebsiella Pneumoniae	NA	NA	Ahmed et al. 2023
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Ahmed et al. 2023
Prokaryota	Staphylococcus Aureus	NA	NA	Ahmed et al. 2023
Prokaryota	Acinetobacter Baumannii	NA	NA	Gao et al. 2016
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2012
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Davis et al. 2020
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Prokaryota	Bacillus Sp.	antifungal activity against Fusarium solani	Rhizosphere soil of avocado	Guevara-Avendaño et al. 2019
Prokaryota	Pseudomonas Putida	inhibitory activity against oomycete and fungal pathogens, antibacterial activity against R. pseudosolanacearum, dimethyl trisulphide nematicidal activity against R. similis, effect against Phytophthora rot on black pepper shoot cuttings	Black pepper root	Agisha et al. 2019
Prokaryota	Bacillus Muralis	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Pumilus	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Novosphingobium Lindaniclasticum	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Subtilis	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Amyloliquefaciens	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Megaterium	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Subtilis			Zhang et al. 2021
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		isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Bacillus Mycoides		isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Serratia Fonticola		isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Serratia Myotis		isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Pseudomonas Azotoformans		isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Staphylococcus Aureus		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Pseudomonas Aeruginosa		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Escherichia Coli		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Staphylococcus Epidermidis		strains were provided by Prof. O'Gara at NUI Galway	Fitzgerald et al. 2020
Prokaryota	Lysobacter Capsici	antifungal activity against the growth of Pythium ultimum, Rhizoctonia solani and Sclerotinia minor	NA	Vlassi et al. 2020
Prokaryota	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Eukaryota	Malassezia Globosa		Fungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)	Rios-Navarro et al. 2023
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
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
Prokaryota	Bacillus Sp.	n/a	NA	Zou et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	n/a	NA	Zou et al. 2007
Prokaryota	Alcaligenes Faecalis	n/a	NA	Zou et al. 2007
Prokaryota	Arthrobacter Nitroguajacolicus	n/a	NA	Zou et al. 2007
Prokaryota	Lysobacter Gummosus	n/a	NA	Zou et al. 2007
Prokaryota	Sporosarcina Ginsengisoli	n/a	NA	Zou et al. 2007
Prokaryota	Cytophaga-Flavobacteria-Bacteroides Group	It is involved in fruit fly attraction to bacteria.	NA	Schulz and Dickschat 2007
Prokaryota	Chondromyces Crocatus	n/a	NA	Schulz et al. 2004
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Octadecabacter Sp.	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Serratia Sp.	n/a	NA	Bruce et al. 2004
Eukaryota	Saccharomyces Cerevisiae	n/a	NA	Bruce et al. 2004
Prokaryota	Burkholderia Ambifaria	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al. 2013
Prokaryota	Xanthomonas Campestris	n/a	NA	Weise et al. 2012
Prokaryota	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Enterobacter Agglomerans		NA	Robacker and Lauzon 2002
Prokaryota	Staphylococcus Aureus		NA	Robacker and Flath 1995
Eukaryota	Fusarium Sp.		NA	Dickschat 2017
Eukaryota	Aspergillus Sp.		NA	Dickschat 2017
Prokaryota	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al. 2011
Prokaryota	Arthrobacter Agilis	na	rhizosphere of maize plants	Velázquez-Becerra et al. 2011
Prokaryota	Pseudomonas Vranovensis	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Veronii	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Chlororaphis	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Fluorescens	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Frederiksbergensis	na	phyllosphere 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	Pseudomonas Aeruginosa	na	na	Briard et al. 2016
Eukaryota	Pleurotus Cystidiosus	na	na	Usami et al. 2014
Prokaryota	Pseudomonas Putida	na	black pepper root	Sheoran et al. 2015
Prokaryota	Pseudomonas Putida	positive influence of the plant root growth and protection against soil-borne pathogens	NA	Sheoran et al. 2015
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
Prokaryota	Bacillus Subtilis	NA	NA	Lee 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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	NB	TD/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	NB	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	NB	TD/GC-MS	no
Prokaryota	Acinetobacter Baumannii	BacT/ALERT SA	SPME/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	lysogeny broth	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB broth	SPME/GCxGC-MS	no
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Bacillus Sp.	LB agar	SPME-GC-MS	no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	head space GC/MS	no
Prokaryota	Bacillus Muralis	NA media	SPME/GC-MS	yes
Prokaryota	Bacillus Pumilus	NA media	SPME/GC-MS	yes
Prokaryota	Novosphingobium Lindaniclasticum	NA media	SPME/GC-MS	yes
Prokaryota	Bacillus Subtilis	NA media	SPME/GC-MS	yes
Prokaryota	Bacillus Amyloliquefaciens	NA media	SPME/GC-MS	yes
Prokaryota	Bacillus Megaterium	NA media	SPME/GC-MS	yes
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media, DYGS media	HS-SPME/GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	TSB media	SPME/GC-MS	no
Prokaryota	Bacillus Toyonensis	TSB media	SPME/GC-MS	no
Prokaryota	Bacillus Mycoides	TSB media	SPME/GC-MS	no
Prokaryota	Serratia Fonticola	TSB media	SPME/GC-MS	no
Prokaryota	Serratia Myotis	TSB media	SPME/GC-MS	no
Prokaryota	Pseudomonas Azotoformans	TSB media	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB media	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	TSB media	HS-SPME/GC-MS	no
Prokaryota	Lysobacter Capsici	NA-media	GC-MS	yes
Prokaryota	Staphylococcus Aureus	BHI media, LB media, TSB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Staphylococcus Epidermidis	BHI media, LB media, MHB media, TSB media	HS-SPME/GC×GC-TOFMS	no
Eukaryota	Malassezia Globosa	modified Dixon agar	HS-SPME/GC-MS	no
Eukaryota	Malassezia Restricta	modified Dixon agar	HS-SPME/GC-MS	no
Eukaryota	Malassezia Sympodialis	modified Dixon agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Cereus	LB agar	HS-SPME/GC-MS	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	Cytophaga-Flavobacteria-Bacteroides Group	n/a	n/a	no
Prokaryota	Chondromyces Crocatus	n/a	n/a	no
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	n/a	no
Prokaryota	Octadecabacter Sp.	n/a	n/a	no
Prokaryota	Serratia Sp.	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	n/a	n/a	no
Prokaryota	Burkholderia Ambifaria	Luria-Bertani medium, Malt Extract	n/a	no
Prokaryota	Xanthomonas Campestris	NBII	Closed airflow-system/GC-MS and PTR-MS	no
Prokaryota	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Prokaryota	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Prokaryota	Enterobacter Agglomerans			no
Prokaryota	Staphylococcus Aureus			no
Eukaryota	Fusarium Sp.			no
Eukaryota	Aspergillus Sp.			no
Prokaryota	Staphylococcus Sciuri	875 liquid medium	SPME-GC/MS	no
Prokaryota	Arthrobacter Agilis	NA medium	SPME-GC/MS	no
Prokaryota	Pseudomonas Vranovensis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Veronii	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Chlororaphis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Fluorescens	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Frederiksbergensis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Syringae	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Jessenii	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Aeruginosa	minimal medium/ Brian medium	SPME-GC/MS	no
Eukaryota	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	Headspace GC/MS	no
Prokaryota	Pseudomonas Putida	TSB	Propak Q adsorbent trap/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	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	MOLP	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.	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	tryptic soy agar (TSA, Panreac Applichem) 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
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
	Citrobacter Freundii	tryptone soya broth (TSB) media	SPME/GC/MS	no
	Enterobacter Agglomerans	tryptone soya broth (TSB) media	SPME/GC/MS	no
	Enterobacter Cloacae	tryptone soya broth (TSB) media	SPME/GC/MS	no
	Klebsiella Oxytoca	tryptone soya broth (TSB) media	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

3-ethyl-2,5-dimethylpyrazine

Mass-Spectra

Compound Details

Synonymous names

3-Ethyl-2,5-dimethylpyrazine

13360-65-1

2-Ethyl-3,6-dimethylpyrazine

Pyrazine, 3-ethyl-2,5-dimethyl-

2,5-DIMETHYL-3-ETHYLPYRAZINE

G2FB13VLOG

3,6-Dimethyl-2-ethylpyrazine

3,6-cocoa pyrazine

UNII-G2FB13VLOG

EINECS 236-417-1

CHEMBL95123

SCHEMBL160005

2E3,6DMP

2-ethyl-3,6-dimethyl pyrazine

DTXSID1065423

CHEBI:199156

Pyrazine, 2-ethyl-3,6-dimethyl

Pyrazine, 2-ethyl-3,?-dimethyl-

2-Ethyl-3,5/6-dimethyl-Pyrazine

AKOS006271522

BS-14917

DB-117250

FEMA NO. 3149, 3,6-DIMETHYL-

CS-0152557

NS00012398

F20894

A902157

W-108294

Q27278651

3-Ethyl-2,5-dimethylpyrazine; 2,5-Dimethyl-3-ethylpyrazine; 3,6-Dimethyl-2-ethylpyrazine;

Microorganism:

Yes

IUPAC name

3-ethyl-2,5-dimethylpyrazine

SMILES

CCC1=NC(=CN=C1C)C

Inchi

InChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3

Formula

C₈H₁₂N₂

PubChem ID

25916

Molweight

136.19

LogP

1.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds nitrogen compounds pyrazines heterocyclic compounds

CHEBI-ID

199156

Supernatural-ID

SN0410451

mVOC Specific Details

MS-Links

MS-MS Spectrum 46137

MS-MS Spectrum 46138

MS-MS Spectrum 176592

MS-MS Spectrum 176593

MS-MS Spectrum 46139

MS-MS Spectrum 176594

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Prokaryota	Bacillus Sp.	antifungal activity against Fusarium solani	Rhizosphere soil of avocado	Guevara-Avendaño et al. 2019
Prokaryota	Pseudomonas Putida	inhibitory activity against oomycete and fungal pathogens, antibacterial activity against R. pseudosolanacearum, dimethyl trisulphide nematicidal activity against R. similis, effect against Phytophthora rot on black pepper shoot cuttings	Black pepper root	Agisha et al. 2019
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	Serratia Fonticola		isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Staphylococcus Aureus		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Pseudomonas Aeruginosa		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Escherichia Coli		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Pseudomonas Putida	na	black pepper root	Sheoran et al. 2015
Prokaryota	Pseudomonas Putida	positive influence of the plant root growth and protection against soil-borne pathogens	NA	Sheoran et al. 2015
Prokaryota	Loktanella Sp.	n/a	NA	Dickschat et al. 2005_4
Prokaryota	Dinoroseobacter Shibae	n/a	NA	Dickschat et al. 2005_4
Prokaryota	Cytophaga-Flavobacteria-Bacteroides Group	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Sulfitobacter Pontiacus	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Loktanella Hongkongensis	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Sulfitobacter Dubius	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Roseobacter Gallaeciensis	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Sulfitobacter Sp.	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Dinoroseobacter Shibae	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Oceanibulbus Indolifex	n/a	NA	Dickschat et al. 2005_6
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei 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
Prokaryota	Pseudomonas Putida	NA	NA	Patel et al. 2020
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Bacillus Sp.	LB agar	SPME-GC-MS	no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	head space GC/MS	no
Prokaryota	Bacillus Subtilis	LB agar	GC-MS	no
Prokaryota	Pseudomonas Fluorescens	LB agar	GC-MS	no
Prokaryota	Serratia Fonticola	TSB media	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB media	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	LB media, TSB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Staphylococcus Epidermidis	LB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	Headspace GC/MS	no
Prokaryota	Pseudomonas Putida	TSB	Propak Q adsorbent trap/GC-MS	no
Prokaryota	Loktanella Sp.	n/a	n/a	no
Prokaryota	Dinoroseobacter Shibae	n/a	n/a	no
Prokaryota	Cytophaga-Flavobacteria-Bacteroides Group	n/a	n/a	no
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	n/a	no
Prokaryota	Sulfitobacter Pontiacus	n/a	n/a	no
Prokaryota	Loktanella Hongkongensis	n/a	n/a	no
Prokaryota	Sulfitobacter Dubius	n/a	n/a	no
Prokaryota	Roseobacter Gallaeciensis	n/a	n/a	no
Prokaryota	Sulfitobacter Sp.	n/a	n/a	no
Prokaryota	Oceanibulbus Indolifex	n/a	n/a	no
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Prokaryota	Staphylococcus Equorum	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	MOLP	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.	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	tryptic soy agar (TSA, Panreac Applichem) 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
Prokaryota	Pseudomonas Putida	Luria–Bertani agar (LBA)	GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no

2,3,5,6-tetramethylpyrazine

Mass-Spectra

Compound Details

Synonymous names

2,3,5,6-Tetramethylpyrazine

TETRAMETHYLPYRAZINE

1124-11-4

Ligustrazine

Pyrazine, tetramethyl-

Bs factor

Tetrapyrazine

Tetramethylpyrazin

Chuanxiongzine

Liqustrazine

Ligustizine

2,3,5,6-Tetramethyl pyrazine

chuanxingzine

FEMA No. 3237

2,3,5,6,-Tetramethyl-1,4-pyrazine

MFCD00006146

V80F4IA5XG

MLS000069594

DTXSID6047070

FEMA 3237

Pyrazine, 2,3,5,6-tetramethyl-

NSC-36080

NSC-46451

SMR000059042

2,5,6-Tetramethylpyrazine

TMPZ

EINECS 214-391-2

NSC 36080

NSC 46451

UNII-V80F4IA5XG

2,3,5,6-Tetramethylpyrazine (natural)

Ligustrazin

CHUANXIONGQIN

Opera_ID_849

TMP?

SCHEMBL77624

LIGUSTRAZINE [WHO-DD]

CHEMBL303697

2,3,5,6-Tetramethyl-pyrazine

DTXCID4027070

FINHMKGKINIASC-UHFFFAOYSA-

CHEBI:133246

Pyrazine, 2,3,5,6-tetramethyl

HMS2235K03

HMS3371J08

HY-N0264

NSC36080

NSC46451

Tox21_302313

BBL012277

s3956

STL163591

2,3,5,6-Tetramethylpyrazine, 98%

AKOS003398567

CCG-207974

CS-W023183

MCULE-2834033564

NCGC00247063-01

NCGC00256097-01

AC-10515

AC-34076

AS-13206

SY011353

CAS-1124-11-4

DB-003786

2,3,5,6-TETRAMETHYLPYRAZINE [FCC]

AM20070299

NS00013238

T0972

2,3,5,6-TETRAMETHYLPYRAZINE [FHFI]

2,3,5,6-Tetramethylpyrazine, >=98%, FG

EN300-113945

F11202

2,3,5,6-Tetramethylpyrazine, analytical standard

A802574

AC-907/25014219

Q-100069

2,3,5,6-Tetramethylpyrazine, natural, >=98%, FG

Q11319317

Z1741976694

2,3,5,6-Tetramethylpyrazine, Vetec(TM) reagent grade, 98%

InChI=1/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3

Microorganism:

Yes

IUPAC name

2,3,5,6-tetramethylpyrazine

SMILES

CC1=C(N=C(C(=N1)C)C)C

Inchi

InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3

Formula

C₈H₁₂N₂

PubChem ID

14296

Molweight

136.19

LogP

1.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds nitrogen compounds pyrazines heterocyclic compounds

CHEBI-ID

133246

Supernatural-ID

SN0086678

mVOC Specific Details

Boiling Point

Degree	Reference
190 median

MS-Links

MS-MS Spectrum 89679

MS-MS Spectrum 152659

MS-MS Spectrum 152658

MS-MS Spectrum 152660

MS-MS Spectrum 89680

MS-MS Spectrum 89681

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007771

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Davis et al. 2020
Prokaryota	Bacillus Subtilis		soil	Chen et al. 2008
Prokaryota	Coraliitalea Coralii		isolate from the algal Chromera velia CCAP 1602/1	Koteska et al. 2023
Prokaryota	Bacillus Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Cytophaga-Flavobacteria-Bacteroides Group	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Bacillus Subtilis	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al. 2004
Prokaryota	Bacillus Amyloliquefaciens	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al. 2004
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Loktanella Sp.	n/a	NA	Dickschat et al. 2005_4
Prokaryota	Dinoroseobacter Shibae	n/a	NA	Dickschat et al. 2005_4
Prokaryota	Sulfitobacter Pontiacus	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Loktanella Hongkongensis	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Sulfitobacter Dubius	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Stappia Marina	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Burkholderia Ambifaria	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al. 2013
Prokaryota	Pseudomonas Chlororaphis	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Frederiksbergensis	na	phyllosphere 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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	LB broth	SPME/GCxGC-MS	no
Prokaryota	Bacillus Subtilis	Luria-Bertani (LB)	activated charcoral trap	no
Prokaryota	Coraliitalea Coralii	marine broth agar	OSSA/GC-MS	no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Cytophaga-Flavobacteria-Bacteroides Group	n/a	n/a	no
Prokaryota	Bacillus Subtilis	Murashige and Skoog medium	capillary GC;GC/MS	yes
Prokaryota	Bacillus Amyloliquefaciens	Murashige and Skoog medium	capillary GC;GC/MS	yes
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	n/a	no
Prokaryota	Loktanella Sp.	n/a	n/a	no
Prokaryota	Dinoroseobacter Shibae	n/a	n/a	no
Prokaryota	Sulfitobacter Pontiacus	n/a	n/a	no
Prokaryota	Loktanella Hongkongensis	n/a	n/a	no
Prokaryota	Sulfitobacter Dubius	n/a	n/a	no
Prokaryota	Stappia Marina	n/a	n/a	no
Prokaryota	Burkholderia Ambifaria	Luria-Bertani medium, Malt Extract	n/a	no
Prokaryota	Pseudomonas Chlororaphis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Frederiksbergensis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Syringae	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Jessenii	LB medium	GC/MS	yes

2-pentylfuran

Mass-Spectra

Compound Details

Synonymous names

2-PENTYLFURAN

3777-69-3

2-Amylfuran

2-n-Pentylfuran

Furan, 2-pentyl-

Furan, pentyl-

PENTYLFURAN

FEMA No. 3317

6I0QAJ1JZQ

DTXSID9047679

CHEBI:89197

64079-01-2

2-Pentylfuran (natural)

2-(N-Pentyl)furan

EINECS 223-234-7

UNII-6I0QAJ1JZQ

BRN 0107854

2-pentylfurane

CCRIS 8807

2-pentyl-furan

2-Pentylfuran; 2-Amylfuran; 2-n-Pentylfuran; Dihydro-5-pentyl-2(hydro)-furan

Furane, 2-pentyl

MFCD00036497

AMYLFURAN

5-17-01-00390 (Beilstein Handbook Reference)

2-Amylfuran; 2-Pentyl furan

2-PENTYLFURAN [FHFI]

Amyl furan (2-Pentyl furan)

SCHEMBL221257

CHEMBL3182720

DTXCID7027679

2-Pentylfuran, >=98%, FG

FEMA 3317

2-Pentylfuran, analytical standard

HY-N7398

Tox21_303542

s9334

AKOS015913798

SB61015

NCGC00257337-01

BS-22948

PD144438

CAS-3777-69-3

DB-003325

CS-0119428

NS00011970

P1209

2-Pentylfuran 100 microg/mL in Acetonitrile

2-Pentylfuran, natural (US), >=97%, FG

H11330

EN300-7399562

A823863

W-106514

Q27161382

Z1255423587

Microorganism:

Yes

IUPAC name

2-pentylfuran

SMILES

CCCCCC1=CC=CO1

Inchi

InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

Formula

C₉H₁₄O

PubChem ID

19602

Molweight

138.21

LogP

3.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds ethers heterocyclic compounds furan derivatives

CHEBI-ID

89197

Supernatural-ID

SN0461056

mVOC Specific Details

Boiling Point

Degree	Reference
64 median

MS-Links

MS-MS Spectrum 64323

MS-MS Spectrum 121450

MS-MS Spectrum 121451

MS-MS Spectrum 64325

MS-MS Spectrum 64324

MS-MS Spectrum 121449

1D-NMR-Links

1D NMR Spectrum 4137

1D NMR Spectrum 3868

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007731

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Eukaryota	Aspergillus Versicolor		wild strains	Schleibinger et al. 2005
Eukaryota	Chaetomium Globosum		wild strains	Schleibinger et al. 2005
Eukaryota	Eurotium Amstelodami		wild strains	Schleibinger et al. 2005
Eukaryota	Penicillium Brevicompactum		wild strains	Schleibinger et al. 2005
Eukaryota	Hypoxylon Anthochroum		NA	Macías-Rubalcava et al. 2018
Prokaryota	Bacillus Subtilis	antifungal activity against Alternaria solani	isolate from rhizosphere of potato in Shandong and Hebei Province in China	Zhang et al. 2020
Prokaryota	Pseudomonas Pseudoalcaligenes	promotes the growth of Zea mays L. and confer the resistance to drought stress in this maize	Applied Microbiology and Biotechnology lab, Department of Biosciences, Comsats University Islamabad	Yasmin et al. 2021
Eukaryota	Trichoderma Viride		NA	Moisan et al. 2021
Eukaryota	Trichoderma Asperellum	reduce downy mildew severity on Vitis vinifera (grapevine plants)	Cotxarrera et al., 2002	Lazazzara et al. 2021
Eukaryota	Trichoderma Atroviride	reduce downy mildew severity on Vitis vinifera (grapevine plants)	Pertot et al., 2008	Lazazzara et al. 2021
Eukaryota	Trichoderma Harzianum	reduce downy mildew severity on Vitis vinifera (grapevine plants)	Eladet al., 1997	Lazazzara et al. 2021
Eukaryota	Trichoderma Viride		NA	Hung et al. 2013
Eukaryota	Xylaria Sp.	na	Haematoxylon brasiletto, Morelos, Mexico	Sánchez-Ortiz et al. 2016
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
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 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	Laccaria Bicolor	n/a	NA	Mueller et al. 2013
Eukaryota	Paxillus Involutus	n/a	NA	Mueller et al. 2013
Eukaryota	Armillaria Mellea	n/a	NA	Mueller et al. 2013
Eukaryota	Pholiota Squarrosa	n/a	NA	Mueller et al. 2013
Eukaryota	Verticillium Longisporum	n/a	NA	Mueller et al. 2013
Eukaryota	Stropharia Rugosoannulata	n/a	NA	Mueller et al. 2013
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	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	Pleurotus Eryngii	na	na	Usami et al. 2014
Eukaryota	Pleurotus Cystidiosus	na	na	Usami et al. 2014
Eukaryota	Fomitopsis Pinicola	na	Germany	Rösecke et al. 2000
Eukaryota	Trametes Suaveolens	na	near ZachersmÃ¼hle, GÃ¶ppingen, southern Germany	Rösecke et al. 2000
Eukaryota	Tuber Aestivum	na	Tarsul (as normal forest); Daix (man made orchard)	Molinier et al. 2015
Prokaryota	Bacillus Amyloliquefaciens	n/a	NA	Lee et al. 2012
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Lee et al. 2012
Eukaryota	Trichoderma Atroviride		NA	Stoppacher et al. 2010
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Metschnikowia Lopburiensis	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ljunggren et al. 2019
	Lentinula Edodes			Geng et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Eukaryota	Aspergillus Versicolor	ingrain (woodchip)	SIM/GCMS / Tenax	no
Eukaryota	Chaetomium Globosum	ingrain (woodchip)	SIM/GCMS / Tenax	no
Eukaryota	Eurotium Amstelodami	ingrain (woodchip)	SIM/GCMS / Tenax	no
Eukaryota	Penicillium Brevicompactum	ingrain (woodchip)	SIM/GCMS / Tenax	no
Eukaryota	Hypoxylon Anthochroum	rice medium (RM, 300g of rice and 300ml of water)	SPME, GC-MS	yes
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	yes
Prokaryota	Pseudomonas Pseudoalcaligenes	LB media	SPME/GC-MS	no
Eukaryota	Trichoderma Viride	1/5th PDA medium	GC-MS	no
Eukaryota	Trichoderma Asperellum	PDA media	HS-SPME/GC-MS	yes
Eukaryota	Trichoderma Atroviride	PDA media	HS-SPME/GC-MS	yes
Eukaryota	Trichoderma Harzianum	PDA media	HS-SPME/GC-MS	yes
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	yes
Eukaryota	Xylaria Sp.	PDA medium	SPME-GC/MS	yes
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	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 Melanosporum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Eukaryota	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS	no
Eukaryota	Paxillus Involutus	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS	no
Eukaryota	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS	no
Eukaryota	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS	no
Eukaryota	Verticillium Longisporum	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS	no
Eukaryota	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ 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	Ganoderma Lucidum	na	GC/MS	no
Eukaryota	Spongiporus Leucomallellus	na	GC/MS	no
Eukaryota	Pleurotus Eryngii	na	GC/MS, GC-O, AEDA	no
Eukaryota	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	no
Eukaryota	Fomitopsis Pinicola	na	GC/MS	no
Eukaryota	Trametes Suaveolens	na	GC/MS	no
Eukaryota	Tuber Aestivum	na	SPME-GC/MS	no
Prokaryota	Bacillus Amyloliquefaciens	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Paenibacillus Polymyxa	Tryptic soy agar	SPME coupled with GC-MS	no
Eukaryota	Trichoderma Atroviride	Potato dextrose agar	HS-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
Eukaryota	Metschnikowia Lopburiensis	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Pulcherrima	liquid YPD medium	GC-MS	no
	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no

2-ethyl-6-methylphenol

Compound Details

Synonymous names

2-Ethyl-6-methylphenol

1687-64-5

Phenol, 2-ethyl-6-methyl-

6-Ethyl-o-cresol

o-Cresol, 6-ethyl-

2-ethyl-6-methyl-phenol

359WUC62RI

UNII-359WUC62RI

2-ethyl-6-methyl phenol

3-Ethyl-2-hydroxytoluene

SCHEMBL263474

?2-ETHYL-6-METHYLPHENOL

DTXSID80168596

CHEBI:196448

PHENOL,2-ETHYL-6-METHYL-

MFCD00962292

AKOS022181433

HY-W089538

MCULE-6631631318

PS-9101

PD158429

DB-043761

CS-0133334

E1185

D83897

EN300-206716

1-N-(3,5-DIFLUOROPHENYL)-PIPERIDIN-4-ONE

Q27256456

25750-50-9

Microorganism:

Yes

IUPAC name

2-ethyl-6-methylphenol

SMILES

CCC1=CC=CC(=C1O)C

Inchi

InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3

Formula

C₉H₁₂O

PubChem ID

519333

Molweight

136.19

LogP

2.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds phenols benzenoids

CHEBI-ID

196448

Supernatural-ID

SN0046784

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis			Zhang et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	no

2,4-ditert-butylphenol

Mass-Spectra

Compound Details

Synonymous names

2,4-Di-tert-butylphenol

96-76-4

2,4-DI-T-BUTYLPHENOL

Antioxidant No. 33

1-Hydroxy-2,4-di-tert-butylbenzene

Prodox 146

Phenol, 2,4-bis(1,1-dimethylethyl)-

Phenol, 2,4-di-tert-butyl-

2,4-bis(tert-butyl)phenol

2,4-ditert-butylphenol

Prodox 146A-85X

2,4-Bis(1,1-dimethylethyl)phenol

2,4-tert-butylphenol

MFCD00008828

NSC 174502

2,4-Di-tert-butylphenol-d18

FOB94G6HZT

2,4-di-tert-butyl phenol

2,4-Di-tert-butyl-phenol

2,4-di~{tert}-butylphenol

CHEMBL29873

DTXSID2026602

2,4-Di-tert-butylhydroxybenzene

2,4-Bis(1,1'-dimethylethyl)phenol

2,4-bis(1,1-dimethylethyl)-phenol

NSC-174502

DTXCID606602

1246816-88-5

CAS-96-76-4

2,4-ditert-butyl-phenol

EINECS 202-532-0

UNII-FOB94G6HZT

Phenol, 2,4-di(1,1-dimethylethyl)-

BRN 1910383

2,4-DTBP

2,4-ditertbutylphenol

2,4-di-tertbutylphenol

2,4di-tert-butylphenol

,4-Di-tert-butylphenol

2,4-di-t-butyl-phenol

2,4-di-tert.butylphenol

2,4-di-tertbutyl phenol

2,4-ditert-butyl phenol

2,4-ditertiarybutylphenol

Phenol,4-di-tert-butyl-

AGIDOL 10

EC 202-532-0

?2,4-Di-tert-butylphenol

2,4-Di-tert.-butylphenol

2,4-ditertiary-butyl phenol

SCHEMBL109921

CHEBI:89188

HSDB 8453

2,4-Di-tert-butylphenol, 99%

BCP24012

Phenol,4-bis(1,1-dimethylethyl)-

Tox21_202320

Tox21_300114

BDBM50409544

NSC174502

Phenol,2,4-Bis(1,1-dimethylethyl)

1-Hydroxy-2, 4-di-tert-butylbenzene

AKOS003669719

CS-W015305

HY-W014589

MCULE-6010467095

NCGC00164059-01

NCGC00164059-02

NCGC00164059-03

NCGC00254167-01

NCGC00259869-01

AS-13983

PD158314

2,4-Ditert-butylphenol (ACD/Name 4.0)

WLN: 1X1&1&R BQ CX1&1&1

D0229

NS00010683

EN300-20927

E76999

A845633

Q-200191

Q26840829

2,4-Di-tert-butylphenol 100 microg/mL in Acetonitrile

F0001-2302

(2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-4-amino-1-[(2S)-2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-oxo-butyl]carbamoyl]-3

InChI=1/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H

UGW

Microorganism:

Yes

IUPAC name

2,4-ditert-butylphenol

SMILES

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

Inchi

InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

Formula

C₁₄H₂₂O

PubChem ID

7311

Molweight

206.32

LogP

4.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds phenols benzenoids

CHEBI-ID

89188

Supernatural-ID

SN0141882

mVOC Specific Details

Boiling Point

Degree	Reference
263.5 °C peer reviewed

Volatilization

The Henry's Law constant for 2,4-di-tert-butylphenol is estimated as 3.7X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 4.77X10-3(1) and water solubilty, 35 mg/L(2). This Henry's Law constant indicates that 2,4-di-tert-butylphenol 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)(3) is estimated as 1.6 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 16 days(SRC). 2,4-Di-tert-butylphenol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 120 months if adsorption is considered(4). 2,4-Di-tert-butylphenol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure(1).

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2,4-di-tert-butylphenol can be estimated to be 9000(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2,4-di-tert-butylphenol is expected to be immobile in soil(SRC).

MS-Links

MS-MS Spectrum 169765

MS-MS Spectrum 103656

MS-MS Spectrum 169764

MS-MS Spectrum 103657

MS-MS Spectrum 169766

MS-MS Spectrum 103658

Massbank-Links

Massbank Spectrum MSBNK-Athens_Univ-AU503601

Massbank Spectrum MSBNK-Athens_Univ-AU503606

Massbank Spectrum MSBNK-Athens_Univ-AU503607

Massbank Spectrum MSBNK-Athens_Univ-AU503608

Massbank Spectrum MSBNK-Athens_Univ-AU503609

Massbank Spectrum MSBNK-Athens_Univ-AU503610

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009546

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010784

Massbank Spectrum MSBNK-LCSB-LU097251

Massbank Spectrum MSBNK-LCSB-LU097252

Massbank Spectrum MSBNK-LCSB-LU097253

Massbank Spectrum MSBNK-LCSB-LU097254

Massbank Spectrum MSBNK-LCSB-LU097255

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
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	Escherichia Coli	NA	NA	Dixon et al. 2022
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
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	Metschnikowia Reukaufii	inhibitory and promoting effects on the growth of different microorganisms	isolate from Aconitum piepunense, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Debaryomyces Hansenii	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Mrakia Blollopis	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	Tausonia Pullulans	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Goffeauzyma Gilvescens	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	Rhodotorula Mucilaginosa	inhibitory and promoting effects on the growth of different microorganisms	isolate from Dryas octopetala, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Cystobasidium Laryngis	inhibitory and promoting effects on the growth of different microorganisms	isolate from Cerasticum arcticum, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Prokaryota	Shewanella Algae	inhibits mycelial growth of Aspergillus flavus and germination of Aspergillus flavus' conidia	sea sediment in east China coast	Gong et al. 2015
Eukaryota	Trichoderma Harzianum	n/a	NA	Zhang et al. 2014
Prokaryota	Arthrobacter Agilis	na	rhizosphere of maize plants	Velázquez-Becerra et al. 2011
Prokaryota	Serratia Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Enterobacter Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Pantoea Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Pseudomonas Sp.	NA	NA	Etminani et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
Eukaryota	Saccharomyces Eubayanus	NA	NA	Mardones et al. 2022
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
	Meyerozyma Guilliermondii			Xiong et al. 2023
	Lactiplantibacillus Plantarum			Chen et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
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	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Bacillus Subtilis	LB agar	GC-MS	no
Prokaryota	Pseudomonas Fluorescens	LB agar	GC-MS	no
Prokaryota	Pseudomonas Sp.	DYGS media, ANGLE media	HS-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	Metschnikowia Reukaufii	artificial nectar media	GC-MS	no
Eukaryota	Debaryomyces Hansenii	artificial nectar media	GC-MS	no
Eukaryota	Mrakia Blollopis	artificial nectar media	GC-MS	no
Eukaryota	Tausonia Pullulans	artificial nectar media	GC-MS	no
Eukaryota	Goffeauzyma Gilvescens	artificial nectar media	GC-MS	no
Eukaryota	Rhodotorula Mucilaginosa	artificial nectar media	GC-MS	no
Eukaryota	Cystobasidium Laryngis	artificial nectar media	GC-MS	no
Prokaryota	Shewanella Algae	NA medium	SPME-GC/MS	yes
Eukaryota	Trichoderma Harzianum	Minimal media	SPME/GC-MS	no
Prokaryota	Arthrobacter Agilis	NA medium	SPME-GC/MS	no
Prokaryota	Serratia Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Enterobacter Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Pantoea Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Pseudomonas Sp.	nutrient agar (NA)	GC–MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no
Eukaryota	Saccharomyces Eubayanus	YPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)	HS‐SPME‐GC‐MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no
	Lactiplantibacillus Plantarum	fermentation of ginkgo kernel juice	GC-IMS	no

Phenol

Mass-Spectra

Compound Details

Synonymous names

phenol

108-95-2

carbolic acid

Hydroxybenzene

Phenic acid

Oxybenzene

Benzenol

Phenylic acid

Phenylic alcohol

Monophenol

Phenyl hydrate

Phenyl hydroxide

PhOH

Monohydroxybenzene

Paoscle

Phenole

Izal

Phenyl alcohol

Phenol alcohol

Acide carbolique

Phenol, liquefied

Fenolo

Carbolsaure

Phenosmolin

Fenol

Liquid phenol

Phenol, pure

Benzene, hydroxy-

Rcra waste number U188

Liquefied phenol

Liquified Phenol

Carbolicum acidum

Fenolo [Italian]

NCI-C50124

Phenole [German]

Campho-Phenique Gel

phenylalcohol

UN 2312 (molten)

Phenol [JAN]

UN 1671 (solid)

Phenic

Carbolsaure [German]

Caswell No. 649

Campho-Phenique Liquid

Phenol, molten

2-allphenol

Baker's P & S liquid & Ointment

Fenol [Dutch, Polish]

NSC 36808

Phenol, liquified

Baker's P and S Liquid and Ointment

Monohydroxy benzene

Acide carbolique [French]

CCRIS 504

Campho-Phenique Cold Sore Gel

Carbolsaeure

FEMA No. 3223

Karbolsaeure

HSDB 113

Phenoxy

acide phenique

DTXSID5021124

Phenic alcohol

Phenol,liquified

Synthetic phenol

Phenol, dimer

AI3-01814

RCRA waste no. U188

EINECS 203-632-7

UNII-339NCG44TV

MFCD00002143

NSC-36808

UN1671

UN2312

UN2821

EPA Pesticide Chemical Code 064001

339NCG44TV

CHEBI:15882

Phenol [USP:JAN]

ENT-1814

27073-41-2

CHEMBL14060

DTXCID501124

EC 203-632-7

NSC36808

Phenol, Glass Distilled Under Argon

65996-83-0

Phenol, solid [UN1671] [Poison]

Phenol (USP:JAN)

Phenol, molten [UN2312] [Poison]

NCGC00091454-04

Fenosmoline

Fenosmolin

PHENOL (IARC)

PHENOL [IARC]

PHENOL (USP-RS)

PHENOL [USP-RS]

PHENOL (II)

PHENOL [II]

PHENOL (MART.)

PHENOL [MART.]

Phenol, >=99.0%

17442-59-0

PHENOL (EP MONOGRAPH)

PHENOL [EP MONOGRAPH]

PHENOL (USP MONOGRAPH)

PHENOL [USP MONOGRAPH]

Phen-2,4,6-d3-ol-d

Carbol

hydroxy benzene

Phenol 100 microg/mL in Methanol

Phenol, liquid

Phenol, solid

Baker's p and s

Phenol, sulfurated

CAS-108-95-2

METACRESOL IMPURITY A (EP IMPURITY)

METACRESOL IMPURITY A [EP IMPURITY]

(14C)Phenol

HEXYLRESORCINOL IMPURITY A (EP IMPURITY)

HEXYLRESORCINOL IMPURITY A [EP IMPURITY]

PHENOL (2,3,4,5,6-D5)

arenols

Benzophenol

Karbolsaure

Phylorinol

Ulcerease

Hydroxy-benzene

Phenol liquid

Phenol molten

Fungus Fighte

Phenol synthetic

Pandy's reagent

Cepastat lozenges

Fortinia ID

Phenol, labeled with carbon-14

Acidum Carbolicum

Phenol (liquid)

2-phenyl alcohol

Sore ThroatCherry

Phenol, synthetic

Phenol, ultrapure

ABC Sore Throat

HEB Sore Throat

Phenol ACS grade

RugbyCherry Flavor

Sore ThroatMenthol

Sore Throat Spray

Meijer Sore Throat

Sore Throat Cherry

Sore Throat Relief

Liquefied phenol BP

Paoscle (TN)

Topcare Sore Throat

Carbolic acid liquid

Phenol (TN)

Phenol,(S)

TopCareCherry Flavor

Phenol, ACS reagent

PUBLIX Sore Throat

Carbolic acid, liquid

CepastatExtra Strength

Walgreens Sore Throat

63496-48-0

Sore ThroatReadyInCase

Vortex Moisturizer Oral

1ai7

1li2

4i7l

Liquefied phenol (TN)

DRx Choice Sore Throat

PHENOL [VANDF]

Wild Horse 777 Oral

PHENOL [FHFI]

PHENOL [HSDB]

PHENOL [INCI]

Sore Throat ReliefCherry

Castellani Paint 1.5%

Phenol (JP17/USP)

PHENOL [WHO-DD]

Phenol, detached crystals

Pain RelievingPetro Carbo

PHENOL [MI]

Phenol, >=99%

Sore Throat ReliefMenthol

WLN: QR

Good Neighbor Sore Throat

Liquefied phenol (JP17)

bmse000290

bmse010026

C6H5OH

Fenol(DUTCH, POLISH)

NICE SORE THROAT Cherry

PHENOL, 80% in ethanol

Phenol, LR, >=99%

HEB Sore ThroatCherry Flavor

MLS001065591

Phenol (CGA 73330)

Phenol, for molecular biology

BIDD:ER0293

Phenol for disinfection (TN)

ABC Sore ThroatMenthol Flavor

HEB Sore ThroatMenthol Flavor

NICE SORE THROAT Spearmint

Phenol, natural, 97%, FG

CHLORASEPTIC SORE THROAT

Chloraseptic Sore Throat Cherry

Chloraseptic Sore Throat Citrus

Cuticura pain relieving ointment

Sore Throat ReliefCherry Flavor

CARBOLICUM ACIDUM [HPUS]

DTXSID9075294

Phenol, AR, >=99.5%

PHENOL,LIQUIFIED [VANDF]

BDBM26187

CHEBI:33853

Phenol for disinfection (JP17)

Topcare Sore ThroatMenthol Flavor

3f39

Phenol 10 microg/mL in Methanol

PUBLIX Sore ThroatMenthol Flavor

Walgreens Sore ThroatCherry Flavor

phenol 0.6% anesthetic oral rinse

Tox21_113463

Tox21_201639

Tox21_300042

DRx Choice Sore ThroatMenthol Flavor

Phenol 5000 microg/mL in Methanol

STL194294

AKOS000119025

Eos Medicated Pain Relieving Lip Balm

Tox21_113463_1

DB03255

Good Neighbor Sore ThroatCherry Flavor

MCULE-9943948107

NA 2821

Phenol, BioXtra, >=99.5% (GC)

Phenol, SAJ first grade, >=98.0%

UN 1671

UN 2312

UN 2821

USEPA/OPP Pesticide Code: 064001

NCGC00091454-01

NCGC00091454-02

NCGC00091454-03

NCGC00091454-05

NCGC00091454-06

NCGC00091454-07

NCGC00254019-01

NCGC00259188-01

Phenol, JIS special grade, >=99.0%

61788-41-8

73607-76-8

AM802906

BP-30160

METHYL SALICYLATE IMPURITY B [EP]

SMR000568492

Phenol 1000 microg/mL in Dichloromethane

Phenol, PESTANAL(R), analytical standard

Liquified Phenol (contains 7-10 % water)

NS00010045

P1610

P2771

EN300-19432

C00146

D00033

Phenol, unstabilized, ReagentPlus(R), >=99%

SALICYLIC ACID IMPURITY C [EP IMPURITY]

Phenol, p.a., ACS reagent, 99.5-100.5%

PUBLIX Sore Throat Fast Relief Oral Anesthetic

Q130336

CVS Health Sore Throat Fast Relief Oral Anesthetic

J-610001

Phenol, for molecular biology, ~90% (T), liquid

A13-01814

F1908-0106

Phenol, unstabilized, purified by redistillation, >=99%

Z104473830

InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7

Phenol, BioUltra, for molecular biology, >=99.5% (GC)

Phenol, United States Pharmacopeia (USP) Reference Standard

Liquified Phenol, meets USP testing specifications, >=89.0%

Phenol, BioUltra, for molecular biology, TE-saturated, ~73% (T)

phenol;phenol [jan];phenol, pure;phenol phenol [jan] phenol, pure

Phenol, puriss. p.a., ACS reagent, reag. Ph. Eur., 99.0-100.5%

Phenol, contains hypophosphorous as stabilizer, loose crystals, ACS reagent, >=99.0%

Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, 99.5-100.5% (GC)

Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, >=99.5% (GC), crystalline (detached)

Microorganism:

Yes

IUPAC name

phenol

SMILES

C1=CC=C(C=C1)O

Inchi

InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

Formula

C₆H₆O

PubChem ID

996

Molweight

94.11

LogP

1.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds phenols benzenoids

CHEBI-ID

15882

Supernatural-ID

SN0154453

mVOC Specific Details

Boiling Point

Degree	Reference
181.75 °C peer reviewed

Volatilization

The Henry's Law constant for phenol is 3.33X10-7 atm-cu m/mol at 25 deg C(1). This Henry's Law constant indicates that phenol is expected to be essentially nonvolatile from water surfaces(2). Phenols's Henry's Law constant indicates that volatilization from moist soil surfaces in not expected to occur(SRC). Phenol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.35 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) Bingham E et al, eds; Patty's Toxicology. 5th ed. NY, NY: John Wiley & Sons Inc. 4: 383 (2001)

Soil Adsorption

Phenol is reported to have low adsorptivity to clay soils and silt loam(1) and no adsorption to aquifer material(3) and montmorillonite and kaolinite clays(8). The Koc for phenol to a Batcombe silt loam soil (pH 6.7, organic carbon 2.51%) was 30(6). It was 16 for a Brookstone clay loam (pH 5.7, organic matter 5.1%) and varied with pH and iron content of the soil(7). The Freundlich K and (1/N) for phenol in Captina (pH 5.7, 1.1 % organic matter) and Palouse silt loam (pH 5.7, 3.6% organic matter) soils were 0.58 (1.15) and 0.81 (1.00)(2); the Koc values for these soils are 91 and 39(SRC). Based on the reported Koc values, phenol would be expected to generally exhibit very high mobility in soil, based on a classification scheme(4). In a study of the adsorption of phenol onto siltstone associated with a Wyoming coal deposit suitable for in situ gasification, the pH of the solution was the major controlling factor with adsorption occurring at pH's below the pKa of phenol and no adsorption occurring at pH's above the pKa(5). The log of the Freundlich K value was approximately -4(5). Therefore, phenol may be transported by groundwater near in situ coal gasification sites due to the elevated pH's at these sites after gasification(5). The pKa of phenol is 9.99(9), indicating that it will be partially dissociated at the upper end of environmental pH range and its mobility may be pH dependent(SRC). In general, anions generally do not adsorb to organic carbon and clay as strongly as their neutral counterparts(10).
Literature: (1) Artiola-Fortuny J, Fuller WH; Soil Sci 133: 18-26 (1982) (2) Scott HD et al; J Environ Qual 12: 91-5 (1983) (3) Ehrlich GG et al; Groundwater 20: 703-10 (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Laquer FC, Manahan SE; Chemosphere 16: 1431-45 (1987) (6) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (7) Boyd SA et al; Appl Environ Microbiol 46: 50-4 (1983) (8) Luh MD, Baker RA; pp. 534-42 in Proc 25th Ind Waste Conf Purdue Univ (1970) (9) Lide DR, ed; CRC Handbook of Chemistry and Physics. 81st Ed. Boca Raton, FL: CRC Press LLC, p. 5-89 (2000) (10) 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
0.35 mm Hg @ 25 deg C	Jones AH; J Chem Eng Data 5: 196-200 (1960)

MS-Links

MS-MS Spectrum 180574

MS-MS Spectrum 3677 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 381 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 3680 - EI-B (JEOL JMS-D-3000) Positive

MS-MS Spectrum 178259

MS-MS Spectrum 178258

MS-MS Spectrum 180573

MS-MS Spectrum 3678 - EI-B (JEOL JMS-01-SG-2) Positive

MS-MS Spectrum 379 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 380 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 180575

MS-MS Spectrum 178257

MS-MS Spectrum 3679 - EI-B (HITACHI RMU-6L) Positive

MS-MS Spectrum 3681 - EI-B (HITACHI M-80B) Positive

1D-NMR-Links

1D NMR Spectrum 2129 - JEOL 400 MHz 1H NMR

1D NMR Spectrum 1242 - Bruker 600 MHz 1H NMR

1D NMR Spectrum 3448 - Varian 25.16 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-BGC_Munich-RP022501

Massbank Spectrum MSBNK-BGC_Munich-RP022502

Massbank Spectrum MSBNK-BGC_Munich-RP022503

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001317

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003415

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004013

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004664

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009212

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	Dixon et al. 2022
Prokaryota	Enterobacter Cloacae	NA	NA	Jünger et al. 2012
Prokaryota	Escherichia Coli	NA	NA	Jünger et al. 2012
Prokaryota	Serratia Marcescens	NA	NA	Jünger et al. 2012
Prokaryota	Staphylococcus Aureus		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Pseudomonas Aeruginosa		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Eukaryota	Chaetomium Indicum		NA	Moisan et al. 2021
Eukaryota	Trichoderma Viride		NA	Moisan et al. 2021
Prokaryota	Pseudomonas Protegens	inhibite the growth of Heterobasidion abietinum 10 and several fungi of different species (Basidiomycete, Ascomycete, Oomycota, Zygomycota)	NA	Prigigallo et al. 2021
Prokaryota	Bacillus Subtilis	promote biomass production of Arabidopsis thaliana	rhizosphere of Haloxylon ammodendron	He et al. 2023
Prokaryota	Klebsiella Pneumoniae	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Citrobacter Freundii	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Cytophaga-Flavobacteria-Bacteroides Group	n/a	NA	Schulz and Dickschat 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	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	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
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	Chromobacterium Violaceum	n/a	NA	Blom et al. 2011
Prokaryota	Pandoraea Norimbergensis	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Gladioli	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Tropica	n/a	NA	Blom et al. 2011
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Prokaryota	Serratia Sp.	NA	NA	Almeida et al. 2022
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	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Lactobacillus Plantarum	NA	NA	Zhang et al. 2022
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Shi et al. 2022
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
	Bacillus Thuringiensis			Koilybayeva et al. 2023
	Bacillus Toyonensis			Koilybayeva et al. 2023
	Bacillus Acidiproducens			Koilybayeva et al. 2023
	Bacillus Cereus			Koilybayeva et al. 2023
	Bacillus Safensis			Koilybayeva et al. 2023
	Citrobacter Freundii			Tallon 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	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	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	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Enterobacter Cloacae	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Escherichia Coli	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Serratia Marcescens	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Staphylococcus Aureus	TSB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB media	HS-SPME/GC-MS	no
Eukaryota	Chaetomium Indicum	1/5th PDA medium	GC-MS	no
Eukaryota	Trichoderma Viride	1/5th PDA medium	GC-MS	no
Prokaryota	Pseudomonas Protegens	LB agar/PD agar	GC-MS	yes
Prokaryota	Bacillus Subtilis	1/2 MS media	SPME/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	n/a	n/a	no
Prokaryota	Citrobacter Freundii	n/a	n/a	no
Prokaryota	Cytophaga-Flavobacteria-Bacteroides Group	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	Stenotrophomonas Maltophilia	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
Eukaryota	Tuber Aestivum	n/a	n/a	no
Prokaryota	Chromobacterium Violaceum	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pandoraea Norimbergensis	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Gladioli	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 Tropica	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	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	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Prokaryota	Serratia 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
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	Bacillus Atrophaeus	MOLP	HS-SPME-GC/MS	no
Prokaryota	Lactobacillus Plantarum	chickpea milk	UHPLC/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
	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 Toyonensis	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
	Citrobacter Freundii	tryptone soya broth (TSB) media	SPME/GC/MS	no

1-phenylethanone

Mass-Spectra

Compound Details

Synonymous names

ACETOPHENONE

98-86-2

1-Phenylethanone

Methyl phenyl ketone

Phenyl methyl ketone

Acetylbenzene

Ethanone, 1-phenyl-

Hypnone

Benzoyl methide

Acetophenon

Acetylbenzol

1-phenylethan-1-one

1-Phenyl-1-ethanone

Benzoylmethide

Acetofenon

Benzene, acetyl-

Ketone, methyl phenyl

Phenylethanone

Hypnon

USAF EK-496

methylphenylketone

phenylmethylketone

RCRA waste number U004

1-phenyl-ethanone

Acetofenon [Czech]

Dymex

NSC 7635

FEMA No. 2009

FEMA Number 2009

CCRIS 1341

HSDB 969

AI3-00575

RCRA waste no. U004

EINECS 202-708-7

UNII-RK493WHV10

RK493WHV10

DTXSID6021828

CHEBI:27632

Ketone, methyl phenyl-

NSC-7635

Acetophenone-alpha-13C

Acetophenone-1,2-13C2

CHEMBL274467

DTXCID501828

EC 202-708-7

Ethanone-2,2,2-d3, 1-(phenyl-d5)-

ACETOPHENONE (II)

ACETOPHENONE [II]

Acetofenona

CAS-98-86-2

MFCD00064447

AC0

(2,2,2,-2H3)ACETOPHENONE

aceto phenone

aceto-phenone

acetyl-benzen

Acetyl-Benzene

alpha-Acetophenone

Ethanone,1-phenyl

methyl-phenyl ketone

Methyl phenyl-Ketone

nchem.180-comp5

Benzoyl methide hypnone

1-Phenylethanone, 9CI

ACETOPHENONE [MI]

SCHEMBL737

ACETOPHENONE [FCC]

bmse000286

ACETOPHENONE [FHFI]

ACETOPHENONE [HSDB]

ACETOPHENONE [INCI]

WLN: 1VR

Acetophenone, >=98%, FG

SCHEMBL8170205

1-Phenylethanone (acetophenone)

SCHEMBL13341485

Acetophenone, analytical standard

FEMA 2009

NSC7635

Acetophenone, >=98.0% (GC)

Acetophenone, natural, 98%, FG

HY-Y0989

STR00017

Tox21_202422

Tox21_300343

Acetophenone, ReagentPlus(R), 99%

BDBM50236986

c0117

MFCD00008724

s5528

AKOS000119011

CCG-266074

DB04619

MCULE-4710225344

USEPA/OPP Pesticide Code: 129033

NCGC00248000-01

NCGC00248000-02

NCGC00254370-01

NCGC00259971-01

SY073923

DB-044220

A0061

CS-0015982

NS00010659

EN300-18050

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

C07113

D71016

A854783

Q375112

J-519533

Z57127548

Acetophenone, TraceCERT(R), certified reference material

InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H

Microorganism:

Yes

IUPAC name

1-phenylethanone

SMILES

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

Inchi

InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

Formula

C₈H₈O

PubChem ID

7410

Molweight

120.15

LogP

1.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds aromatic ketones ketones benzenoids

CHEBI-ID

27632

Supernatural-ID

SN0197388

mVOC Specific Details

Boiling Point

Degree	Reference
202.1 °C peer reviewed

Volatilization

The Henry's Law constant for acetophenone was measured as 1.04X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that acetophenone 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 61 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 32 days(SRC). Acetophenone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetophenone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.397 mm Hg(3).
Literature: (1) Betterton EA et al; Atmos Environ 25A: 1473-77 (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) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)

Soil Adsorption

The Koc of acetophenone was measured as 10, using an agricultural soil obtained from Northeastern China(1). According to a classification scheme(2), this Koc value suggests that acetophenone is expected to have very high mobility in soil(SRC).
Literature: (1) Ding Y, Wang L; Toxicol Environ Chem 78: 1-9 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #The experimental and estimated log Koc for acetophenone in several soils and sediments ranged from 1.34-2.43(1-6,8). These values are indicative of medium to high mobility in soil and low adsorption to sediments(7).
Literature: (1) Bahnick DA, Doucette WJ; Chemosphere 17: 1703-15 (1988) (2) Sabljic A; Enviorn Sci Technol 21: 358-66 (1987) (3) Banwart WL et al; J Environ Sci Health B15: 165-79 (1980) (4) Hodson J, Williams NA; Chemosphere 17: 67-77 (1988) (5) Gerstl Z, Mingelgrin U; J Environ Sci Health B19: 297-312 (1984) (6) Khan A et al; Soil Sci 128: 297-302 (1979) (7) Swann RL et al; Res Rev 85: 17-28 (1983) (8) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986)

Vapor Pressure

Pressure	Reference
0.397 mm Hg @ 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

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-Athens_Univ-AU506501

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001491

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001661

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003413

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003538

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007137

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009602

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2012
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Prokaryota	Acinetobacter Radioresistens		NA	Timm et al. 2018
Prokaryota	Brevibacterium Epidermidis		NA	Timm et al. 2018
Prokaryota	Corynebacterium Xerosis		NA	Timm et al. 2018
Prokaryota	Pseudomonas Aeruginosa		NA	Timm et al. 2018
Prokaryota	Rhodococcus Erythropolis		NA	Timm et al. 2018
Prokaryota	Staphylococcus Epidermidis		NA	Timm et al. 2018
Eukaryota	Hypoxylon Invadens		NA	Dickschat et al. 2018
Prokaryota	Bacillus Subtilis			Zhang et al. 2021
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	Pseudomonas Protegens	inhibite the growth of Heterobasidion abietinum 10 and several fungi of different species (Basidiomycete, Ascomycete, Oomycota, Zygomycota)	NA	Prigigallo et al. 2021
Eukaryota	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al. 1991
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Stigmatella Aurantiaca	n/a	NA	Dickschat et al. 2005_5
Prokaryota	Burkholderia Ambifaria	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al. 2013
Prokaryota	Xanthomonas Campestris	n/a	NA	Weise et al. 2012
Eukaryota	Bjerkandera Adusta	n/a	NA	Lapadatescu et al. 2000
Prokaryota	Stenotrophomonas Maltophilia		clinic	Preti et al. 2009
Eukaryota	Aspergillus Clavatus		NA	Seifert and King 1982
Eukaryota	Mortierella Isabellina		NA	Bengtsson et al. 1991
Eukaryota	Verticillium Bulbillosum		NA	Bengtsson et al. 1991
Prokaryota	Pseudochrobactrum Saccharolyticum	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Arthrobacter Nicotianae	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Achromobacter Xylosoxidans	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Pseudomonas Vranovensis	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Veronii	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Chlororaphis	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Frederiksbergensis	na	phyllosphere 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	Proteus Vulgaris	na	na	Su et al. 2016
Prokaryota	Providencia Rettgeri	na	na	Su et al. 2016
Prokaryota	Pseudochrobactrum Asaccharolyticum	na	na	Su et al. 2016
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	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
Eukaryota	Cladosporium Cladosporioides		NA	Hedlund et al. 1995
Eukaryota	Cladosporium Herbarum		NA	Hedlund et al. 1995
Eukaryota	Penicillium Spinulosum		NA	Hedlund et al. 1995
Eukaryota	Tuber Borchii	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 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
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
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	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB-Lennox	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	lysogeny broth	SPME/GCxGC-MS	no
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Acinetobacter Radioresistens	MOPS glucose	SPME, GC-MS	no
Prokaryota	Acinetobacter Radioresistens	TSA	SPME, GC-MS	no
Prokaryota	Brevibacterium Epidermidis	TSA	SPME, GC-MS	no
Prokaryota	Corynebacterium Xerosis	TSA	SPME, GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSA	SPME, GC-MS	no
Prokaryota	Rhodococcus Erythropolis	TSA	SPME, GC-MS	no
Prokaryota	Staphylococcus Epidermidis	MOPS glucose+EZ	SPME, GC-MS	no
Prokaryota	Staphylococcus Epidermidis	TSA	SPME, GC-MS	no
Prokaryota	Staphylococcus Epidermidis	MOPS glucose	SPME, GC-MS	no
Eukaryota	Hypoxylon Invadens	YMG medium	CSLA-GCMS	yes
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Sp.	DYGS media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Protegens	LB agar/PD agar	GC-MS	yes
Eukaryota	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	n/a	no
Prokaryota	Stigmatella Aurantiaca	n/a	n/a	no
Prokaryota	Burkholderia Ambifaria	Luria-Bertani medium, Malt Extract	n/a	no
Prokaryota	Xanthomonas Campestris	NBII	Closed airflow-system/GC-MS and PTR-MS	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	Stenotrophomonas Maltophilia	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Eukaryota	Aspergillus Clavatus			no
Eukaryota	Mortierella Isabellina			no
Eukaryota	Verticillium Bulbillosum			no
Prokaryota	Pseudochrobactrum Saccharolyticum	LB liquid	SPME-GC/MS	no
Prokaryota	Arthrobacter Nicotianae	LB liquid	SPME-GC/MS	no
Prokaryota	Achromobacter Xylosoxidans	LB liquid	SPME-GC/MS	no
Prokaryota	Pseudomonas Vranovensis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Veronii	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Chlororaphis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Frederiksbergensis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Syringae	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Jessenii	LB medium	GC/MS	yes
Prokaryota	Proteus Vulgaris	LB medium	SPME-GC/MS	no
Prokaryota	Providencia Rettgeri	LB medium	SPME-GC/MS	no
Prokaryota	Pseudochrobactrum Asaccharolyticum	LB medium	SPME-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	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
Eukaryota	Cladosporium Cladosporioides		GC-MS	no
Eukaryota	Cladosporium Herbarum		GC-MS	no
Eukaryota	Penicillium Spinulosum		GC-MS	no
Eukaryota	Tuber Borchii	None	None	yes
Eukaryota	Tuber Melanosporum	None	None	yes
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	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	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no

1,4-xylene

Mass-Spectra

Compound Details

Synonymous names

P-XYLENE

1,4-Dimethylbenzene

Para-Xylene

106-42-3

1,4-Xylene

p-Methyltoluene

p-Dimethylbenzene

p-Xylol

Benzene, 1,4-dimethyl-

4-Xylene

4-Methyltoluene

Chromar

Scintillar

1,4-Dimethylbenzol

paraxylene

CCRIS 910

NSC 72419

HSDB 136

EINECS 203-396-5

UNII-6WAC1O477V

6WAC1O477V

DTXSID2021868

CHEBI:27417

AI3-52255

NSC-72419

68650-36-2

CHEMBL31561

p-Xylene-alpha,alpha'-13C2

DTXCID701868

EC 203-396-5

MFCD00008556

Xylene, p-

Benzene, p-dimethyl-

p-Xylenes

Xylene, p-isomer

PXY

p-Xylol (DOT)

1,4-dimethyl benzene

1,4-dimethyl-benzene

P-XYLENE [MI]

4-XYLENE [HSDB]

bmse000834

p-Xylene, analytical standard

BENZENE,1,4-DIMETHYL

WLN: 1R D1

p-Xylene, anhydrous, >=99%

p-Xylene, for synthesis, 99%

DTXSID90178045

187l

p-Xylene, for HPLC, >=99%

p-Xylene, ReagentPlus(R), 99%

NSC72419

p-Xylene 10 microg/mL in Methanol

Tox21_201113

BDBM50008567

Benzene, 1,2(or 1,4)-dimethyl-

c0083

STL264212

AKOS000121124

MCULE-3769448716

p-Xylene 5000 microg/mL in Methanol

p-Xylene, purum, >=98.0% (GC)

NCGC00091661-01

NCGC00091661-02

NCGC00258665-01

68411-39-2

CAS-106-42-3

p-Xylene, SAJ first grade, >=99.0%

p-Xylene [UN1307] [Flammable liquid]

p-Xylene, SAJ special grade, >=99.0%

NS00001217

S0649

X0014

X0044

EN300-24549

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

C06756

J-001588

J-524068

Q3314420

F0001-0120

Z199056432

InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H

p-Xylene, Pharmaceutical Secondary Standard; Certified Reference Material

136777-61-2

25951-90-0

Microorganism:

Yes

IUPAC name

1,4-xylene

SMILES

CC1=CC=C(C=C1)C

Inchi

InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

Formula

C₈H₁₀

PubChem ID

7809

Molweight

106.16

LogP

3.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds alkylbenzenes benzenoids

CHEBI-ID

27417

Supernatural-ID

SN0378172

mVOC Specific Details

Boiling Point

Degree	Reference
138.3 °C peer reviewed

Volatilization

The Henry's Law constant for 4-xylene is measured as 6.90X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 4-xylene is expected to volatilize rapidly 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 3.1 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 4.1 days(SRC). 4-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 4-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.84 mm Hg(3).
Literature: (1) Foster P et al; Fresen Environ Bull 3: 318-323 (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)

Soil Adsorption

Koc values of 246 and 540 have been measured for 4-xylene in silt and sandy loam soils respectively(1). A Koc value of 204 was measured for 4-xylene using sandy aquifer materials(2). A median experimental Koc value of 295 has also been reported(3). According to a classification scheme(4), these Koc values suggest that 4-xylene is expected to have moderate to low mobility in soil. A soil leaching column study estimated a 4-xylene Koc of 331 using a chromatographic methodology(5). Another soil column leaching study estimated a Koc range of 118-298 based on HPLC measurement(6).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-558 (1992) (2) Abdul AS et al; Hazard Waste & Hazard Mater 4: 211-22 (1987) (3) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Xu F et al; J Environ Qual 30: 1618-1623 (2001) (6) ECHA; Search for Chemicals. p-Xylene (CAS 106-42-3) Registered Substances Dossier. European Chemical Agency; Available from, as of June 27, 2016: http://echa.europa.eu/

Vapor Pressure

Pressure	Reference
8.84 mm Hg at 25 deg C	Chao J et al; J Phys Chem Ref Data 12: 1033-66 (1983)

MS-Links

MS-MS Spectrum 118341

MS-MS Spectrum 61751

MS-MS Spectrum 118343

MS-MS Spectrum 118342

MS-MS Spectrum 61750

MS-MS Spectrum 61749

1D-NMR-Links

1D NMR Spectrum 2088 - JEOL 300 MHz 1H NMR

1D NMR Spectrum 2782 - Varian 25.16 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000209

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001535

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012248

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis		isolate from rhizosphere of potato in Shandong and Hebei Province in China	Zhang et al. 2020
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Escherichia Coli		NA	Celeiro et al. 2020
Prokaryota	Proteus Mirabilis		NA	Celeiro et al. 2020
Prokaryota	Pseudomonas Aeruginosa		NA	Celeiro et al. 2020
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	Azospirillum Brasilense	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Prokaryota	Bacillus Pumilus	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Escherichia Coli	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Burkholderia Tropica	n/a	NA	Tenorio-Salgado et al. 2013
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Eukaryota	Trichoderma Pseudokoningii	n/a	NA	Wheatley et al. 1997
Eukaryota	Paecilomyces Variotii	na	compost, soils, food products	Sunesson et al. 1995
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
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
	Kluyveromyces Marxianus			Ji et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	yes
Prokaryota	Staphylococcus Epidermidis	BHI media, MHB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Escherichia Coli		SPME/GC-MS	no
Prokaryota	Proteus Mirabilis		SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa		SPME/GC-MS	no
Eukaryota	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Prokaryota	Azospirillum Brasilense	TSA	SPME-GC	no
Prokaryota	Bacillus Pumilus	TSA	SPME-GC	no
Prokaryota	Escherichia Coli	TSA	SPME-GC	no
Prokaryota	Burkholderia Tropica	Potato dextrose agar	Headspace trapping/ GC-MS	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Eukaryota	Trichoderma Pseudokoningii	Malt extract	GC/MS	no
Eukaryota	Paecilomyces Variotii	DG18,MEA	GC/MS	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
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	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no
	Kluyveromyces Marxianus	Sauce Meat during Storage	SPME–GC–MS	no

1,2,4,5-tetramethylbenzene

Compound Details

Synonymous names

1,2,4,5-TETRAMETHYLBENZENE

Durene

95-93-2

Durol

Benzene, 1,2,4,5-tetramethyl-

p-Xylene, 2,5-dimethyl-

1,2,4,5-tetramethyl-benzene

DTXSID1029124

CHEBI:38978

181426CFYB

NSC-6770

DTXCID309124

CAS-95-93-2

NSC 6770

EINECS 202-465-7

Duren

UNII-181426CFYB

AI3-25182

CCRIS 8660

1,2,4,5-Tetramethylbenzene; p-Xylene, 2,5-dimethyl- (7CI); 1,2,4,5-Tetramethylbenzene; Durene; Durol; NSC 6770

2,5-dimethyl-p-xylene

DURENE [MI]

NCIMech_000514

BIDD:ER0685

1,2,4,5-tetramethyl benzene

(2,4,5-trimethylphenyl)methyl

CHEMBL1797134

NSC6770

WLN: 1R B1 D1 E1

DTXSID901307890

Tox21_201920

Tox21_303511

1,2,4,5-TETRAMETHLYBENZENE

MFCD00008528

STL268879

1,2,4,5-Tetramethylbenzene, 98%

AKOS000119934

MCULE-6922205692

NCGC00249135-01

NCGC00257264-01

NCGC00259469-01

LS-13806

DB-038211

NS00078869

T0140

T0714

1,2,4,5-TETRAMETHYLBENZENE (DURENE)

EN300-19396

Q907919

W-100151

1,2,4,5-Tetramethylbenzene 10 microg/mL in Cyclohexane

F0001-2285

Z104473710

1,2,4,5-Tetramethylbenzene, Standard for quantitative NMR, TraceCERT(R)

InChI=1/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H

15220-27-6

Microorganism:

Yes

IUPAC name

1,2,4,5-tetramethylbenzene

SMILES

CC1=CC(=C(C=C1C)C)C

Inchi

InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3

Formula

C₁₀H₁₄

PubChem ID

7269

Molweight

134.22

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds alkylbenzenes benzenoids

CHEBI-ID

38978

Supernatural-ID

SN0352690

mVOC Specific Details

Boiling Point

Degree	Reference
196.77777777777777 median, REST, convertet to C

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004716

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012283

Species emitting the compound

Kingdom	Species	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis	soil	Chen et al. 2008
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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	Luria-Bertani (LB)	activated charcoral trap	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

1,2,4-trimethylbenzene

Mass-Spectra

Compound Details

Synonymous names

1,2,4-TRIMETHYLBENZENE

95-63-6

Pseudocumene

Pseudocumol

Psi-cumene

as-Trimethylbenzene

1,3,4-Trimethylbenzene

Benzene, 1,2,4-trimethyl-

Uns-trimethylbenzene

1,2,5-Trimethylbenzene

Asymmetrical trimethylbenzene

.psi.-Cumene

pseudo-cumene

1,2,4-trimethyl-benzene

1,2,4-Trimethyl benzene

Benzene, 1,2,5-trimethyl-

NSC 65600

DTXSID6021402

CHEBI:34039

NSC-65600

34X0W8052F

DTXCID701402

CAS-95-63-6

1,2,4-Trimethylbenzene, analytical standard

HSDB 5293

EINECS 202-436-9

pseudo cumene

AI3-03976

CCRIS 8146

UNII-34X0W8052F

1,4-Trimethylbenzene

PSUEDO-CUMENE

laquo Psiraquo -Cumene

METHYL-P-XYLENE

Benzene,2,4-trimethyl-

PSEUDOCUMENE [MI]

1,2,5-trimethyl-benzene

1,2, 4-Trimethylbenzene

EC 202-436-9

BIDD:ER0682

TRIMETHYLBENZENE [INCI]

1.2.4-TRIMETHYLBENZENE

CHEMBL1797280

WLN: 1R B1 D1

1,2,4-Trimethylbenzene, 98%

21 - VOCs (Perkin Elmer tubes)

NSC65600

TRIMETHYLBENZENE, 1,2,4-

Tox21_200518

Tox21_300049

MFCD00008527

STL268868

06C - Benzene, Toluene and Xylenes

AKOS000120059

1,2,4-Trimethylbenzene (pseudocumene)

MCULE-5935311187

1,2,4-TRIMETHYLBENZENE [HSDB]

NCGC00247891-01

NCGC00247891-02

NCGC00254118-01

NCGC00258072-01

PS-11947

1,2,4-Trimethylbenzene (ACD/Name 4.0)

NS00006467

S0662

T0469

EN300-20076

A937622

Q376994

1,2,4-Trimethylbenzene 100 microg/mL in Methanol

F0001-2275

Z104476700

1,2,4-Trimethylbenzene, certified reference material, TraceCERT(R)

InChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H

XBZ

Microorganism:

Yes

IUPAC name

1,2,4-trimethylbenzene

SMILES

CC1=CC(=C(C=C1)C)C

Inchi

InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

Formula

C₉H₁₂

PubChem ID

7247

Molweight

120.19

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds alkylbenzenes benzenoids

CHEBI-ID

34039

Supernatural-ID

SN0117064

mVOC Specific Details

Boiling Point

Degree	Reference
168.89 °C peer reviewed

Volatilization

The Henry's Law constant for 1,2,4-trimethylbenzene was measured as 6.16X10-3 atm-cu m/mol(1). This value indicates that 1,2,4-trimethylbenzene will volatilize from moist soil and water surfaces(2). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is approximately 3 hours(SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is approximately 4 days(SRC). Volatilization of 1,2,4-trimethylbenzene from dry soil surfaces is expected(SRC) based upon its vapor pressure of 2.1 mm Hg(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 55: 1054-62 (1982) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
Literature: #Complete removal of 1,2,4-trimethylbenzene (at 0.068 ug/mL soil extract) from sandy loam soil samples contaminated with jet fuel was reported within 5 days; sterile samples with 1,2,4-trimethylbenzene at 0.057 ug/mL soil extract also showed complete removal of this compound within 5 days, probably through evaporation(1). Jet fuel added to water (and then stirred) had an average volatilization ratio (volatilization rate constant of the compound/oxygen reaeration rate constant) of 0.59 for JP-4 fuel and a ratio of 0.45 for JP-8 fuel for the 1,2,4-trimethylbenzene component, indicating high volatility of this compound from water(2).
Literature: (1) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993) (2) Smith JH, Harper JC; pp. 336-53 in Proceed 12th Conf on Environ Toxicol 3, 4, and 5. Nov. 1981. Airforce Aerospace Medical Research Lab. Ohio (1982)

Soil Adsorption

A Koc value of 537 was measured for 1,2,4-trimethylbenzene in a German soil (80.5% sand 12.3% silt, 7.2% clay, 2.48% organic carbon). According to a suggested classification scheme(2), this Koc value suggests that 1,2,4-trimethylbenzene will have low mobility in soil(SRC).
Literature: (1) Brusseau ML; Environ Toxicol Chem 12: 1835-46 (1993) (2) Swann RL et al; Res Rev 85: 23 (1983)

Vapor Pressure

Pressure	Reference
2.10 mm Hg at 25 deg C	Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)

MS-Links

MS-MS Spectrum 44310

MS-MS Spectrum 44312

MS-MS Spectrum 119372

MS-MS Spectrum 44311

MS-MS Spectrum 119371

MS-MS Spectrum 119370

1D-NMR-Links

1D NMR Spectrum 2723 - JEOL 400 MHz 1H NMR

1D NMR Spectrum 3416 - Varian 25.16 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001538

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006053

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006132

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012261

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Muralis	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Pumilus	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Novosphingobium Lindaniclasticum	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Subtilis	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Amyloliquefaciens	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Megaterium	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Streptococcus Mutans	as a biomarker for a breath test for detection of caries	NA	Hertel et al. 2016
Prokaryota	Propionibacterium Acidifaciens	as a biomarker for a breath test for detection of caries	NA	Hertel et al. 2016
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
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	Serratia Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Pseudomonas Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Muralis	NA media	SPME/GC-MS	no
Prokaryota	Bacillus Pumilus	NA media	SPME/GC-MS	no
Prokaryota	Novosphingobium Lindaniclasticum	NA media	SPME/GC-MS	no
Prokaryota	Bacillus Subtilis	NA media	SPME/GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	NA media	SPME/GC-MS	no
Prokaryota	Bacillus Megaterium	NA media	SPME/GC-MS	no
Prokaryota	Streptococcus Mutans	Brain-Heart-Infusion agar	Tenax-trap/GC-MS	no
Prokaryota	Propionibacterium Acidifaciens	Brain-Heart-Infusion agar	Tenax-trap/GC-MS	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	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	Serratia Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Pseudomonas Sp.	nutrient agar (NA)	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

(4-methoxyphenyl)methanol

Mass-Spectra

Compound Details

Synonymous names

4-METHOXYBENZYL ALCOHOL

105-13-5

(4-Methoxyphenyl)methanol

Anisyl alcohol

Anise alcohol

p-Methoxybenzyl alcohol

p-Anisyl alcohol

Benzenemethanol, 4-methoxy-

Anisic alcohol

p-Anisol alcohol

4-Methoxybenzenemethanol

Benzyl alcohol, p-methoxy-

Anis alcohol

4-Methoxybenzylalcohol

FEMA No. 2099

4-Anisylalcohol

NSC 2151

p-methoxy-benzyl alcohol

MFCD00004653

4-Methoxybenzyl-d2Alcohol

(4-methoxyphenyl)-methanol

(4-Methoxy-phenyl)-methanol

7N6XGV3U49

DTXSID6044357

NSC-2151

Anisalcohol, p-

[4-(methyloxy)phenyl]methanol

Anisyl alcohol (natural)

(4-(METHYLOXY)PHENYL)METHANOL

CCRIS 5111

4-METHOXY-[7-13C]-BENZYL ALCOHOL

EINECS 203-273-6

METHOXYBENZYLALCOHOL

BRN 0636654

UNII-7N6XGV3U49

Anisalkohol

p-anisalcohol

AI3-01170

ar-anisyl alcohol

JandaJel(TM)-Wang

p-methoxybenzylalcohol

4-methoxyphenylmethanol

4-methoxy-benzylalcohol

4-methoxylbenzyl alcohol

4-methyoxybenzyl alcohol

4-methoxy-benzenemethanol

4-methoxy-benzyl alcohol

4-(Hydroxymethyl)anisole

para-methoxybenzyl alcohol

bmse010025

EC 203-273-6

ANISE ALCOHOL [MI]

DSSTox_CID_24357

DSSTox_RID_82376

4-methoxyphenylmethyl alcohol

DSSTox_GSID_47486

SCHEMBL27329

WLN: Q1R DO1

(4-Methoxyphenyl)methanol #

ANISE ALCOHOL [INCI]

ANISYL ALCOHOL [FCC]

4-06-00-05909 (Beilstein Handbook Reference)

ANISYL ALCOHOL [FHFI]

4-Methoxybenzyl alcohol, 98%

CHEMBL294431

DTXCID4024357

FEMA 2099

PARA METHOXYBENZYL ALCOHOL

NSC2151

1-methoxy-4-hydroxymethyl-benzene

CHEBI:193647

BENZENEMETHANOL,AR-METHOXY-

BCP26725

STR00774

Tox21_301115

Tox21_302521

BBL027471

STL146342

Anisyl alcohol, >=98%, FCC, FG

AKOS000249369

Anisyl alcohol, natural, >=98%, FG

CS-W016493

MCULE-6123978072

PB47798

PS-4037

NCGC00248292-01

NCGC00255015-01

NCGC00256684-01

CAS-105-13-5

CAS-1331-81-3

DB-003500

4-Methoxybenzyl alcohol, analytical standard

AM20020146

M0107

NS00009442

EN300-16200

A15090

Anisyl alcohol 1000 microg/mL in Acetonitrile

D77792

Q548873

J-501422

Z54603098

F0001-0102

InChI=1/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H

JandaJel(TM)-Wang, 100-200 mesh, extent of labeling: 1.0 mmol/g loading, 2 % cross-linked

Microorganism:

Yes

IUPAC name

(4-methoxyphenyl)methanol

SMILES

COC1=CC=C(C=C1)CO

Inchi

InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3

Formula

C₈H₁₀O₂

PubChem ID

7738

Molweight

138.16

LogP

1.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds alcohols ethers aromatic alcohols benzenoids

CHEBI-ID

193647

Supernatural-ID

SN0234060

mVOC Specific Details

Boiling Point

Degree	Reference
259 median

MS-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006259

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006581

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis	antifungal activity against Alternaria solani	isolate from rhizosphere of potato in Shandong and Hebei Province in China	Zhang et al. 2020
Eukaryota	Bjerkandera Adusta		NA	Spinnler at al. 1994
Eukaryota	Bjerkandera Adusta	n/a	NA	Lapadatescu et al. 2000

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	yes
Eukaryota	Bjerkandera Adusta			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

4-phenylbutan-2-one

Mass-Spectra

Compound Details

Synonymous names

BENZYLACETONE

4-Phenylbutan-2-one

2550-26-7

4-Phenyl-2-butanone

2-Butanone, 4-phenyl-

4-Penylbutan-2-one

1-Phenyl-3-butanone

Methyl phenethyl ketone

Phenethyl methyl ketone

Methyl 2-phenylethyl ketone

Benzyl acetone

4-Phenyl-butan-2-one

Methyl phenylethyl ketone

NSC 813

NSC 44829

MFCD00008790

UZM5QH16YW

2-Phenylethyl methyl ketone

DTXSID6033241

NSC-813

NSC-44829

DTXCID4013241

beta-Phenylethyl methyl ketone

CAS-2550-26-7

EINECS 219-847-4

UNII-UZM5QH16YW

BRN 1907123

AI3-15123

4-phenylbutanone

1-phenylbutan-3-one

4-PHENYL BUTANONE

Methyl 2-phenethyl ketone

EC 219-847-4

SCHEMBL1346

4-07-00-00713 (Beilstein Handbook Reference)

MLS001055395

4-Phenyl-2-butanone, 98%

NSC813

QSPL 147

CHEMBL1490851

.beta.-Phenylethyl methyl ketone

CHEBI:195507

HMS2270M10

NSC44829

Tox21_201240

Tox21_303341

BBL011439

s9376

STL146547

AKOS000119009

CCG-266189

CS-W016332

HY-W015616

MCULE-1136231603

SB40570

NCGC00090923-01

NCGC00090923-02

NCGC00257254-01

NCGC00258792-01

4-Phenyl-2-butanone, analytical standard

AS-54099

SMR000112390

SY013502

B0405

NS00007656

EN300-19146

A25848

P17497

Q410405

W-107235

F0001-0855

1-Phenyl-3-butanone;2-Butanone, 4-phenyl-;4-Phenyl-2-butanoine

Microorganism:

Yes

IUPAC name

4-phenylbutan-2-one

SMILES

CC(=O)CCC1=CC=CC=C1

Inchi

InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Formula

C₁₀H₁₂O

PubChem ID

17355

Molweight

148.2

LogP

1.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds benzenoids ketones aromatic ketones

CHEBI-ID

195507

Supernatural-ID

SN0007829

mVOC Specific Details

Massbank-Links

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT002361

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT002362

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007144

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis	antifungal activity against Alternaria solani	isolate from rhizosphere of potato in Shandong and Hebei Province in China	Zhang et al. 2020
Prokaryota	Chondromyces Crocatus	n/a	NA	Dickschat et al. 2005_6
Prokaryota	Chondromyces Crocatus	n/a	NA	Schulz and Dickschat 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	yes
Prokaryota	Chondromyces Crocatus	n/a	n/a	no

Results for: Species: Bacillus subtilis Signature

1-phenylpentan-1-one

Compound Details

mVOC Specific Details

Benzoic Acid

Compound Details

mVOC Specific Details

Benzaldehyde

Compound Details

mVOC Specific Details

1,2-diphenylethanone

Compound Details

mVOC Specific Details

1-phenylpropan-1-one

Compound Details

mVOC Specific Details

2-methyl-5-propan-2-ylpyrazine

Compound Details

mVOC Specific Details

2-ethyl-5-methylpyrazine

Compound Details

mVOC Specific Details

2,5-dimethylpyrazine

Compound Details

mVOC Specific Details

3-ethyl-2,5-dimethylpyrazine

Compound Details

mVOC Specific Details

2,3,5,6-tetramethylpyrazine

Compound Details

mVOC Specific Details

2-pentylfuran

Compound Details

mVOC Specific Details

2-ethyl-6-methylphenol

Compound Details

mVOC Specific Details

2,4-ditert-butylphenol

Compound Details

mVOC Specific Details

Phenol

Compound Details

mVOC Specific Details

1-phenylethanone

Compound Details

mVOC Specific Details

1,4-xylene

Compound Details

mVOC Specific Details

1,2,4,5-tetramethylbenzene

Compound Details

mVOC Specific Details

1,2,4-trimethylbenzene

Compound Details

mVOC Specific Details

(4-methoxyphenyl)methanol

Compound Details

mVOC Specific Details

4-phenylbutan-2-one

Compound Details

mVOC Specific Details

Results for:
Species: Bacillus subtilis

Signature