Results for:
chemical Classification: acids

2-methylhexanoic Acid

Mass-Spectra

Compound Details

Synonymous names

2-METHYLHEXANOIC ACID

4536-23-6

2-Methylcaproic acid

Hexanoic acid, 2-methyl-

2-Methylhexanoicacid

2-Hexanecarboxylic acid

Methylhexanoic acid

alpha-Methylcaproic acid

2-methyl-hexanoic acid

FEMA No. 3191

.alpha.-Methylcaproic acid

2-?Methylhexanoic acid

LUK37N0QM8

DTXSID9044241

2-methyl hexanoic acid

104490-70-2

Hexanoic acid, methyl-

EINECS 224-883-9

UNII-LUK37N0QM8

BRN 1721227

alpha-methylhexanoic acid

hexane-2-carboxylic acid

alpha -Methylcaproic acid

(-)-2-methylhexanoic acid

SCHEMBL22555

2-Methylhexanoic acid, 99%

CHEMBL1789229

DTXCID7024241

CVKMFSAVYPAZTQ-UHFFFAOYSA-

FEMA 3191

CHEBI:138489

Tox21_302640

LMFA01020080

MFCD00002674

s6079

2-METHYLHEXANOIC ACID [FHFI]

2-Methylhexanoic acid, >=99%, FG

AKOS009158603

EK-0701

MCULE-7933263354

SB74015

NCGC00256711-01

PD124072

CAS-4536-23-6

DB-070642

HY-128371

CS-0099247

M0947

D91409

EN300-196066

A826786

Q27283189

Z756390480

InChI=1/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

Microorganism:

Yes

IUPAC name

2-methylhexanoic acid

SMILES

CCCCC(C)C(=O)O

Inchi

InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

Formula

C₇H₁₄O₂

PubChem ID

20653

Molweight

130.18

LogP

2.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

CHEBI-ID

138489

Supernatural-ID

SN0056652

mVOC Specific Details

MS-Links

MS-MS Spectrum 118870

MS-MS Spectrum 118871

MS-MS Spectrum 118869

MS-MS Spectrum 50493

MS-MS Spectrum 50495

MS-MS Spectrum 50494

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009191

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Saccharomyces Cerevisiae			Ji et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Tuber Aestivum	n/a	n/a	no
Eukaryota	Tuber Melanosporum	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	Sauce Meat during Storage	SPME–GC–MS	no

4-methylhexanoic Acid

Compound Details

Synonymous names

4-METHYLHEXANOIC ACID

1561-11-1

Hexanoic acid, 4-methyl-

4-METHYLHEXANOICACID

4-methyl-hexanoic acid

E1R4C4A1NO

NSC-249817

4-methylcaproic acid

4-ethylpentanoic acid

UNII-E1R4C4A1NO

EINECS 216-336-8

NSC 249817

4-methyl hexanoic acid

d-4-Methylhexanoic acid

SCHEMBL50857

4-Methylhexanoic acid, 97%

CHEMBL1789159

DTXSID70862692

CHEBI:180001

STR02741

LMFA01020082

NSC249817

AKOS010054807

CAPROIC ACID, .GAMMA.-METHYL-

4-METHYLHEXANOIC ACID, (+/-)-

Hexanoic acid, 4-methyl-, (.+/-.)-

DB-064119

CS-0199329

NS00048384

E84082

EN300-134849

J-009274

Q27276761

Z955111774

Microorganism:

Yes

IUPAC name

4-methylhexanoic acid

SMILES

CCC(C)CCC(=O)O

Inchi

InChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

Formula

C₇H₁₄O₂

PubChem ID

15271

Molweight

130.18

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

CHEBI-ID

180001

Supernatural-ID

SN0066895

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Staphylococcus Epidermidis		clinical isolate,catheter	Lemfack et al. 2016
Prokaryota	Staphylococcus Aureus	n/a	NA	Preti et al. 2009

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Staphylococcus Epidermidis	brain heart infusion medium	Porapak / GC/MS	no
Prokaryota	Staphylococcus Aureus	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no

4-hydroxybutanoic Acid

Compound Details

Synonymous names

4-Hydroxybutanoic acid

4-Hydroxybutyric acid

gamma-Hydroxybutyric acid

591-81-1

gamma-Hydroxybutyrate

Xyrem

4-hydroxy-butyric acid

Oxybate

Butanoic acid, 4-hydroxy-

Gamma Hydroxybutyric Acid

4-hydroxy-butanoic acid

GHB

oxy-n-butyric acid

Butyric acid, 4-hydroxy-

Oxybate sodium

3-carboxypropoxy acid

4-Hydroxyalkanoic acid

4-Hydroxycarboxylic acid

Somsanit

gamma Hydroxybutyrate

4-Hydroxybutyrate sodium

.gamma.-hydroxybutyrate

Gamma OH

Gam-OH

CHEMBL1342

CHEBI:30830

4-Hydroxybutyric acid monosodium salt

Sodium .gamma.-oxybutyrate

30IW36W5B2

4-OHB

Sodium .gamma.-hydroxybutyrate

4 HB

4-Hydroxybuttersaeure

EB 27

.gamma.-OH

WY 3478

WY-3478

gamma-Hydroxybutanoic acid

4-Hydroxyacid

.gamma.-Hydroxybutyrate sodium

.gamma.-Hydroxy sodium butyrate

Hydroxybutyric acid monosodium salt

NSC84223

gamma-hydroxy butyrate

HYDROXYBUTYRICACID

.gamma.-Hydroxybutyric acid, sodium salt

NCGC00247714-01

SHB

.gamma.-Hydroxybutyric acid monosodium salt

BRN 1720582

Alcover

UNII-30IW36W5B2

52352-27-9

HSDB 6927

Hydroxybutyric acid-

Sodium gamma-oxybutyrate

.Gamma.-Hydroxy butyrate

4-Hydroxybutanoic acid #

SCHEMBL10786

4-03-00-00774 (Beilstein Handbook Reference)

GTPL4711

DEA No. 2010

AA3E2AF0-AB7A-4A1E-A391-199C049D7162

DTXSID2074740

.GAMMA.-HYDROXYBUTYRIC ACID

BDBM50023575

LMFA01050006

PDSP1_000342

PDSP2_000340

.GAMMA.-HYDROXYBUTYRATE [MI]

GAMMA-HYDROXYBUTYRATE [WHO-DD]

DB01440

GAMMA-HYDROXYBUTYRIC ACID [HSDB]

35054-79-6

SBI-0206686.P002

NS00002886

C00989

C01991

4-Hydroxybutanoic acid (sold as SODIUM OXYBATE)

Q207920

Microorganism:

Yes

IUPAC name

4-hydroxybutanoic acid

SMILES

C(CC(=O)O)CO

Inchi

InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)

Formula

C₄H₈O₃

PubChem ID

10413

Molweight

104.1

LogP

-0.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

CHEBI-ID

30830

Supernatural-ID

SN0347614

mVOC Specific Details

Boiling Point

Degree	Reference
180 °C peer reviewed

Volatilization

A pKa of 4.72(1) indicates 4-hydroxybutanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). 4-Hydroxybutanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.13 mm Hg(SRC), determined from a fragment constant method(3).

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 4-hydroxybutanoic acid can be estimated to be less than 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that 4-hydroxybutanoic acid is expected to have very high mobility in soil. The pKa of 4-hydroxybutanoic acid is 4.72(3), indicating that this compound will primarily exist in the anion form in the environment, and anions generally adsorb less strongly to soils containing organic carbon and clay than their neutral counterparts(4).

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Ge et al. 2021
Eukaryota	Phytophthora Plurivora	N/A	Phytophthora plurivora	Loulier et al. 2020

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Saccharomyces Cerevisiae	grape juice	LC-15C HPLC	no
Eukaryota	Phytophthora Plurivora	Potato Dextrose Agar	SPME/GC-MS/MS	no

2-ethylbutanoic Acid

Mass-Spectra

Compound Details

Synonymous names

2-ETHYLBUTYRIC ACID

2-Ethylbutanoic acid

88-09-5

Diethylacetic acid

Butanoic acid, 2-ethyl-

Acetic acid, diethyl-

3-Pentanecarboxylic acid

2-Ethyl butanoic acid

Butyric acid, 2-ethyl-

diethyl acetic acid

2-Ethyl-butyric acid

alpha-Ethylbutyric acid

alpha-Ethylbuytyric acid

Kyselina diethyloctova

2-ethyl-butanoic acid

FEMA No. 2429

ethylbutyric acid

.alpha.-Ethylbutyric acid

NSC 11765

2-Ethyl-n-butyric acid

(C2H5)2CHCOOH

IDY8B990KE

DTXSID2041418

NSC-11765

a-Ethylbutyric Acid

WLN: QVY2&2

3-Pentane-Carboxylic Acid

Kyselina diethyloctova [Czech]

EINECS 201-796-4

UNII-IDY8B990KE

BRN 1098634

AI3-04629

Diathylessigsaure

diethyl-acetic acid

2-Ethylbutanoicacid

pentane-3-carboxylic acid

2-Ethylbutyric acid, 8CI

SCHEMBL6114

2-Ethylbutyric acid, 99%

4-02-00-00950 (Beilstein Handbook Reference)

CHEMBL184290

DIETHYLACETIC ACID [MI]

DTXCID0021418

FEMA 2429

NSC8758

CHEBI:173424

2-ETHYLBUTYRIC ACID [FCC]

2-ETHYLBUTYRIC ACID [FHFI]

NSC-8758

NSC11765

STR03488

Tox21_301054

BBL018400

LMFA01020077

MFCD00002670

s6057

STL168031

AKOS000120398

CS-W004154

HY-W004154

MCULE-5236890306

CAS-88-09-5

NCGC00248269-01

NCGC00254956-01

2-Ethylbutyric acid, >=98%, FCC, FG

DB-057043

E0070

EN300-20446

E77046

Q-200275

Q10844268

F2191-0102

Z104478232

InChI=1/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8

Microorganism:

Yes

IUPAC name

2-ethylbutanoic acid

SMILES

CCC(CC)C(=O)O

Inchi

InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

Formula

C₆H₁₂O₂

PubChem ID

6915

Molweight

116.16

LogP

1.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

CHEBI-ID

173424

Supernatural-ID

SN0277935

mVOC Specific Details

Boiling Point

Degree	Reference
99 median

MS-Links

MS-MS Spectrum 96446

MS-MS Spectrum 160926

MS-MS Spectrum 96445

MS-MS Spectrum 160928

MS-MS Spectrum 160927

MS-MS Spectrum 96444

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009189

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis	promote biomass production of Arabidopsis thaliana	rhizosphere of Haloxylon ammodendron	He et al. 2023
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Lee et al. 2012
Prokaryota	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	1/2 MS media	SPME/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
Prokaryota	Bacillus Atrophaeus	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no

3-hydroxy-3-methylbutanoic Acid

Compound Details

Synonymous names

beta-Hydroxyisovaleric acid

625-08-1

3-Hydroxy-3-methylbutanoic acid

3-Hydroxyisovaleric acid

3-Hydroxy-3-methylbutyric acid

Butanoic acid, 3-hydroxy-3-methyl-

Hmb-d6

3-hydroxy-3-methyl-butanoic acid

3-OH-isovaleric acid

B-hydroxyisovaleric acid

beta-Hydroxy-beta-methylbutyrate

3-hydroxy-isovaleric acid

123743-99-7

beta-Hydroxyisovaleric Acid-d8

beta-Hydroxy-methylbutyrate

3-hydroxy-3-methyl butyric acid

3-hydroxy-3-methyl-Butyric acid

beta-hydroxy-beta-methylbutyric acid

Butyric acid, 3-hydroxy-3-methyl-

MFCD00059081

3-Hydroxyisovalerate

.beta.-Hydroxyisovaleric acid

3-Hydroxy-3-methylbutyrate

3F752311CD

Juven

UNII-3F752311CD

B-hydroxyisovalerate

Beta-Hydroxy beta-methylbutyric acid

JUVEN [VANDF]

B-hydroxy-b-methylbutyrate

beta -Hydroxyisovaleric acid

SCHEMBL95499

3-hydroxy-3-methyl-Butanoate

Beta-(Hydroxyisovaleric Acid)

B-hydroxy-b-methylbutyric acid

.beta.-Hydroxy-isovaleric acid

3-methyl-3-hydroxybutyric acid

CHEMBL4303793

CHEBI:37084

DTXSID20211535

3-Hydroxy-3-Methyl butanoic Acid

?BETA-HYDROXYISOVALERIC ACID

BBL100555

LMFA01050396

s6124

STL554349

AKOS005254540

DB15344

DS-9861

MCULE-3649642958

SY032937

HYDROXY-BETA-METHYLBUTYRATE [VANDF]

HY-113409

beta-Hydroxyisovaleric acid, >=95.0% (T)

CS-0059394

H0701

NS00014714

C20827

EN300-117931

A833816

BETA-HYDROXY-BETA-METHYLBUTYRATE [WHO-DD]

Q223081

Z982131798

Microorganism:

Yes

IUPAC name

3-hydroxy-3-methylbutanoic acid

SMILES

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

Inchi

InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

Formula

C₅H₁₀O₃

PubChem ID

69362

Molweight

118.13

LogP

-0.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols acids carboxylic acids organic acids

CHEBI-ID

37084

Supernatural-ID

SN0017809

mVOC Specific Details

Massbank-Links

Massbank Spectrum MSBNK-Osaka_Univ-OUF00053

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS101201

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS101202

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS101203

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS101207

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Aspergillus Fumigatus	NA	NA	Heddergott et al. 2014
Prokaryota	Mycobacterium Tuberculosis	NA	NA	Mellors et al. 2018

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Aspergillus Fumigatus	Brian alendronate supp.	SPME/GC-MS	no
Prokaryota	Mycobacterium Tuberculosis	7H9	TD/GCxGC-MS	no

2-methylsulfanylacetic Acid

Compound Details

Synonymous names

(Methylthio)acetic acid

2444-37-3

2-(methylthio)acetic acid

2-methylsulfanylacetic acid

Acetic acid, (methylthio)-

2-Methylthioacetic acid

2-(methylsulfanyl)acetic acid

methylsulfenylacetic acid

methylmercaptoacetic acid

UMV7E1UCUX

(Methylmercapto)acetic acid

(Methylsulfanyl)acetic acid

MFCD00075444

NSC-263480

S-Methylthioglycolate

Methylsulfanylacetic acid; NSC 263480; S-Methylthioglycolic acid

UNII-UMV7E1UCUX

Acetic acid,2-(methylthio)-

MitomycinC

MTG

EINECS 219-483-6

NSC 263480

(methylthio) acetic acid

2-(methylthio)aceticacid

methylsulfanyl acetic acid

methylsulfanyl-acetic acid

S-methyl-thioglycolic acid

SCHEMBL44558

(Methylsulfanyl)acetic acid #

(Methylthio)acetic acid, 99%

LCZC1675

METHYLSULFANYLACETIC ACID

S-METHYLTHIOGLYCOLIC ACID

CHEBI:47870

METHYLSULFENYL)ACETIC ACID

DTXSID10179195

2-(METHYLTHIO)ETHANOIC ACID

STR05301

BBL104386

NSC263480

STL558658

AKOS000264309

ACETIC ACID, 2-(METHYLTHIO)-

MCULE-7003418159

.ALPHA.-(METHYLTHIO)ACETIC ACID

CS-0015159

NS00002815

EN300-07879

C03173

F15988

J-015532

Q27104596

Z56960331

F8881-5056

Microorganism:

IUPAC name

2-methylsulfanylacetic acid

SMILES

CSCC(=O)O

Inchi

InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)

Formula

C₃H₆O₂S

PubChem ID

75551

Molweight

106.15

LogP

0.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids thioethers carboxylic acids sulfur compounds organic acids sulfides

CHEBI-ID

47870

Supernatural-ID

SN0125149

mVOC Specific Details

Massbank-Links

Massbank Spectrum MSBNK-Keio_Univ-KO001497

Massbank Spectrum MSBNK-Keio_Univ-KO001498

Massbank Spectrum MSBNK-Keio_Univ-KO001499

Massbank Spectrum MSBNK-Keio_Univ-KO001500

Massbank Spectrum MSBNK-Keio_Univ-KO001501

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Tuber Magnatum	n/a	Italian geographical areas (Umbria, Piedmont)	Gioacchini et al. 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no

2-(1H-imidazol-5-yl)-2-oxoacetic Acid

Compound Details

Synonymous names

295345-28-7

1H-imidazol-4-yl(oxo)acetic acid

2-(1H-imidazol-4-yl)-2-oxoacetic acid

2-(1H-imidazol-5-yl)-2-oxoacetic acid

SCHEMBL9016391

RPVXUSIQSQEAFM-UHFFFAOYSA-N

DTXSID301302266

(1H-Imidazol-4-yl)oxoacetic acid

STK249712

AKOS005219629

I+/--Oxo-1H-imidazole-5-acetic acid

MCULE-8916685899

EN300-1818180

Microorganism:

Yes

IUPAC name

2-(1H-imidazol-5-yl)-2-oxoacetic acid

SMILES

C1=C(NC=N1)C(=O)C(=O)O

Inchi

InChI=1S/C5H4N2O3/c8-4(5(9)10)3-1-6-2-7-3/h1-2H,(H,6,7)(H,9,10)

Formula

C₅H₄N₂O₃

PubChem ID

1796254

Molweight

140.1

LogP

-0.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids imidazoles aromatic compounds organic acids heterocyclic compounds carboxylic acids ketones nitrogen compounds

Supernatural-ID

SN0331993

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no

4-phenylmethoxybenzoic Acid

Compound Details

Synonymous names

4-Benzyloxybenzoic acid

1486-51-7

4-(benzyloxy)benzoic acid

Benzoic acid, 4-(phenylmethoxy)-

4-phenylmethoxybenzoic acid

p-(Benzyloxy)benzoic acid

4-(phenylmethoxy)benzoic acid

MFCD00016527

4K45H4G7KP

CHEMBL3134411

NSC-16633

4-benzyloxy benzoic acid

4-(Benzyloxy)benzoicacid

4-Benzyloxy-benzoic acid

Brl 14280

4-benzyloxybenzoate

EINECS 216-066-0

NSC 16633

4benzyloxybenzoic acid

4-Benzyloxybenzoicacid

p-benzyloxybenzoic acid

p-(benzyloxy)benzoicacid

4-(benzyloxy)-benzoic acid

UNII-4K45H4G7KP

Oprea1_723890

SCHEMBL228477

4-Benzyloxybenzoic acid, 99%

4-Carboxyphenoxy phenyl methane

4-Carboxyphenoxy-phenyl methane

DTXSID00164030

CHEBI:194624

BCP24385

NSC16633

4 - Carboxyphenoxy - phenyl methane

BBL008036

BDBM50496605

BRL-14280

CCG-43304

CK2186

STK082711

AKOS000109246

CS-W005179

MCULE-8427715730

MS-1799

SY004155

DB-042948

B1665

NS00024869

EN300-17060

A808796

J-008502

SR-01000633233-1

BRD-K00030946-001-01-7

Q27449797

Z56869319

F3146-0159

InChI=1/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16

Microorganism:

Yes

IUPAC name

4-phenylmethoxybenzoic acid

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)O

Inchi

InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)

Formula

C₁₄H₁₂O₃

PubChem ID

73880

Molweight

228.24

LogP

3.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds acids benzenoids organic acids carboxylic acids ethers

CHEBI-ID

194624

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no

2-hydroxy-5-sulfobenzoic Acid

Compound Details

Synonymous names

2-Hydroxy-5-sulfobenzoic acid

5-Sulfosalicylic acid

SULFOSALICYLIC ACID

97-05-2

5-Sulphosalicylic acid

Salicylsulfonic acid

Benzoic acid, 2-hydroxy-5-sulfo-

Salicylic acid, sulfo-

2-Hydroxybenzoic-5-sulfonic acid

Benzoic acid, 2-hydroxysulfo-

Sulphosalicylic acid

Salicylic acid, 5-sulfo-

3-Carboxy-4-hydroxybenzenesulfonic acid

NSC 190565

5-Sulfosalicylate

5-sulfo-Salicylic acid

L8XED79U3U

CHEMBL229241

CHEBI:68555

NSC-190565

2-hydroxy-5-sulfo-benzoic acid

WLN: WSQR DQ CVQ

Kalcolor anodizing acid

Sulfosalicylic acid (VAN)

Salicylsulfonic acid (VAN)

Sulphosalicylic acid (VAN)

EINECS 202-555-6

UNII-L8XED79U3U

BRN 0650741

CP 18121

AI3-18246

AI3-32582

sulfo salicylic acid

SULFOSALICYLIC

5-sulfosalicyclic acid

2-hydroxysulfo-Benzoate

2-hydroxysulfo-Benzoic acid

SCHEMBL34766

2-Hydroxy-5-sulfobenzoicacid

4-11-00-00702 (Beilstein Handbook Reference)

DTXSID7059145

SULFOSALICYLIC ACID [MI]

NSC4741

HY-B1785

NSC-4741

BBL008587

BDBM50219498

NSC190565

STK301570

SULFOSALICYLIC ACID [WHO-DD]

AKOS000120294

MCULE-1452035534

AC-11271

CS-0013816

NS00014762

S0830

EN300-20563

G76479

A845677

Q238569

W-100120

Z104478882

InChI=1/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13

Microorganism:

IUPAC name

2-hydroxy-5-sulfobenzoic acid

SMILES

C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O

Inchi

InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)

Formula

C₇H₆O₆S

PubChem ID

7322

Molweight

218.19

LogP

1.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids benzenoids organic acids aromatic compounds phenols sulfur compounds

CHEBI-ID

68555

Supernatural-ID

SN0446705

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Flammulina Velutipes	na	Korea	Kim et al. 2008
Eukaryota	Sparassis Crispa	na	Korea	Kim et al. 2008
Eukaryota	Ganoderma Lucidum	na	Korea	Kim et al. 2008
Eukaryota	Phellinus Linteus	na	Korea	Kim et al. 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Flammulina Velutipes	na	HPLC	yes
Eukaryota	Sparassis Crispa	na	HPLC	yes
Eukaryota	Ganoderma Lucidum	na	HPLC	yes
Eukaryota	Phellinus Linteus	na	HPLC	yes

4-hydroxybenzenesulfonic Acid

Compound Details

Synonymous names

4-Hydroxybenzenesulfonic acid

98-67-9

p-Phenolsulfonic acid

phenolsulfonic acid

4-Phenolsulfonic acid

Sulfocarbolic acid

p-Sulfophenol

p-Hydroxybenzenesulfonic acid

Benzenesulfonic acid, 4-hydroxy-

4-HYDROXYPHENYLSULFONIC ACID

Phenol-4-sulfonic acid

Benzenesulfonic acid, p-hydroxy-

4-Sulfophenol

4-Hydroxybenzenesulphonic acid

Hydroxybenzene-4-sulfonic acid

p-Phenolsulfonate

NSC 227908

4-hydroxybenzene-1-sulfonic acid

para-phenolsulfonic acid

4-Hydroxybenzenesulfonic acid, 65% in Water

NSC-227908

L74LRO149A

DTXSID1046421

CHEBI:32354

Phenolsulfonic acid (JAN)

DTXCID9026421

PHENOLSULFONIC ACID [JAN]

CAS-98-67-9

HSDB 5319

NCGC00164534-01

NCGC00164534-02

EINECS 202-691-6

BRN 1869034

UNII-L74LRO149A

4-phenolsulfonic-acid

p-phenol sulfonic acid

4hydroxybenzenesulfonic acid

EC 202-691-6

p-Hydroxyphenylsulfonic acid

SCHEMBL18275

p-hydroxybenzenesulphonic acid

4-11-00-00582 (Beilstein Handbook Reference)

Phenol-4-sulfonic Acid Hydrate

CHEMBL1398657

P-PHENOLSULFONIC ACID [MI]

Tox21_112165

MFCD00007506

NSC227908

P-PHENOLSULFONIC ACID [HSDB]

STL280368

AKOS009159072

Tox21_112165_1

CS-W017509

DB14739

MCULE-9642506548

P-PHENOLSULFONIC ACID [WHO-DD]

PARA-PHENOLSULFONIC ACID [VANDF]

AM804627

AS-39421

BP-31158

4-Hydroxybenzenesulfonic Acid (85per cent)

NS00006802

P0104

EN300-36331

D01403

4-Hydroxybenzenesulfonic acid;p-Phenolsulfonic acid

Q1534677

W-100070

Microorganism:

IUPAC name

4-hydroxybenzenesulfonic acid

SMILES

C1=CC(=CC=C1O)S(=O)(=O)O

Inchi

InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)

Formula

C₆H₆O₄S

PubChem ID

4765

Molweight

174.18

LogP

0.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds acids phenols sulfonyls benzenoids sulfur compounds

CHEBI-ID

32354

Supernatural-ID

SN0083605

mVOC Specific Details

Volatilization

The Henry's Law constant for 4-hydroxyphenylsulfonic acid is estimated as 2.62X10-13 atm-cu/mole(1,SRC). This indicates that 4-hydroxyphenylsulfonic acid will essentially not volatilize from water surfaces(2).
Literature: (1) Meylan W, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods Washington, DC: Amer Chem Soc p. 15-15 to 15-29 (1990)

Solubility

MISCIBLE WITH WATER, ALCOHOL
Literature: Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 1151

Soil Adsorption

Based on an estimated log Kow of -1.65(1), the Koc of 4-hydroxyphenylsulfonic acid is estimated as approximately 3.0 using a regression-derived equation(2,SRC). According to a suggested classification scheme, this estimated Koc value suggests that 4-hydroxyphenylsulfonic acid has very high mobility in soil(3).
Literature: (1) Meylan WM, Howard PH; J Pharm Sci 84: 83-92 (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)

Massbank-Links

Massbank Spectrum MSBNK-Athens_Univ-AU406851

Massbank Spectrum MSBNK-Athens_Univ-AU406852

Massbank Spectrum MSBNK-Athens_Univ-AU406856

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Tuber Magnatum	n/a	Italian geographical areas ( Piedmont)	Gioacchini et al. 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no

Acetic Acid

Mass-Spectra

Compound Details

Synonymous names

acetic acid

ethanoic acid

64-19-7

Acetic acid glacial

Ethylic acid

Vinegar acid

Glacial acetic acid

Acetic acid, glacial

Methanecarboxylic acid

Acetasol

Essigsaeure

Acide acetique

Pyroligneous acid

Vinegar

Azijnzuur

Aceticum acidum

Acido acetico

Octowy kwas

Aci-jel

HOAc

ethoic acid

Kyselina octova

Orthoacetic acid

AcOH

Azijnzuur [Dutch]

Ethanoic acid monomer

Acetic

Essigsaeure [German]

Caswell No. 003

Otic Tridesilon

Octowy kwas [Polish]

Acetic acid (natural)

Acide acetique [French]

Acido acetico [Italian]

FEMA No. 2006

Kyselina octova [Czech]

MeCOOH

Acetic acid-17O2

Otic Domeboro

Acidum aceticum glaciale

Acidum aceticum

CH3-COOH

acetic acid-

CH3CO2H

UN2789

UN2790

EPA Pesticide Chemical Code 044001

NSC 132953

NSC-132953

NSC-406306

BRN 0506007

Acetic acid, diluted

INS NO.260

Acetic acid [JAN]

DTXSID5024394

MeCO2H

CHEBI:15366

AI3-02394

CH3COOH

INS-260

Q40Q9N063P

E-260

10.Methanecarboxylic acid

CHEMBL539

NSC-111201

NSC-112209

NSC-115870

NSC-127175

Acetic acid-2-13C,d4

INS No. 260

DTXCID304394

E 260

Acetic-13C2 acid (8CI,9CI)

Ethanoat

Shotgun

MFCD00036152

Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid

285977-76-6

68475-71-8

C2:0

acetyl alcohol

Orlex

Vosol

ACETIC-1-13C-2-D3 ACID-1 H (D)

WLN: QV1

ACETIC ACID (MART.)

ACETIC ACID [MART.]

Acetic acid, >=99.7%

57745-60-5

63459-47-2

FEMA Number 2006

ACETIC-13C2-2-D3 ACID, 97 ATOM % 13C, 97 ATOM % D

Acetic acid, ACS reagent, >=99.7%

ACY

HSDB 40

CCRIS 5952

79562-15-5

methane carboxylic acid

EINECS 200-580-7

Acetic acid 0.25% in plastic container

Essigsaure

Ethylate

acetic aicd

acetic-acid

Glacial acetate

acetic cid

actic acid

UNII-Q40Q9N063P

acetic -acid

Distilled vinegar

Methanecarboxylate

Acetic acid, glacial [USP:JAN]

Acetasol (TN)

Acetic acid,glacial

Carboxymethyl radical

for LC-MS

Vinegar (Salt/Mix)

HOOCCH3

546-67-8

Acetic acid LC/MS Grade

ACETIC ACID [II]

ACETIC ACID [MI]

Acetic acid, ACS reagent

bmse000191

bmse000817

bmse000857

Otic Domeboro (Salt/Mix)

EC 200-580-7

Acetic acid (JP17/NF)

ACETIC ACID [FHFI]

ACETIC ACID [INCI]

Acetic Acid [for LC-MS]

ACETIC ACID [VANDF]

NCIOpen2_000659

NCIOpen2_000682

Acetic acid, glacial (USP)

4-02-00-00094 (Beilstein Handbook Reference)

77671-22-8

Glacial acetic acid (JP17)

UN 2790 (Salt/Mix)

ACETIC ACID [WHO-DD]

ACETIC ACID [WHO-IP]

ACETICUM ACIDUM [HPUS]

GTPL1058

Acetic Acid Glacial HPLC Grade

Acetic acid, analytical standard

Acetic acid, Glacial USP grade

Acetic acid, puriss., >=80%

Acetic acid, 99.8%, anhydrous

Acetic acid, AR, >=99.8%

Acetic acid, LR, >=99.5%

DTXSID001043500

Acetic acid, extra pure, 99.8%

Acetic acid, 99.5-100.0%

Acetic acid, Glacial, ACS Reagent

STR00276

Acetic acid, puriss., 99-100%

Tox21_301453

Acetic acid, glacial, >=99.85%

BDBM50074329

FA 2:0

LMFA01010002

NSC132953

NSC406306

STL264240

Acetic acid, for HPLC, >=99.8%

AKOS000268789

ACIDUM ACETICUM [WHO-IP LATIN]

DB03166

MCULE-8295936189

UN 2789

Acetic acid, >=99.5%, FCC, FG

Acetic acid, natural, >=99.5%, FG

Acetic acid, ReagentPlus(R), >=99%

CAS-64-19-7

USEPA/OPP Pesticide Code: 044001

Acetic acid, USP, 99.5-100.5%

NCGC00255303-01

Acetic acid 1000 microg/mL in Methanol

Acetic acid, SAJ first grade, >=99.0%

DB-085748

Acetic acid 1000 microg/mL in Acetonitrile

Acetic acid, >=99.99% trace metals basis

Acetic acid, JIS special grade, >=99.7%

Acetic acid, purified by double-distillation

NS00002089

Acetic acid, UV HPLC spectroscopic, 99.9%

EN300-18074

Acetic acid, Vetec(TM) reagent grade, >=99%

Bifido Selective Supplement B, for microbiology

C00033

D00010

ORLEX HC COMPONENT ACETIC ACID, GLACIAL

Q47512

VOSOL HC COMPONENT ACETIC ACID, GLACIAL

Acetic acid, glacial, electronic grade, 99.7%

TRIDESILON COMPONENT ACETIC ACID, GLACIAL

A834671

ACETASOL HC COMPONENT ACETIC ACID, GLACIAL

Acetic acid, >=99.7%, SAJ super special grade

ACETIC ACID, GLACIAL COMPONENT OF BOROFAIR

ACETIC ACID, GLACIAL COMPONENT OF ORLEX HC

ACETIC ACID, GLACIAL COMPONENT OF VOSOL HC

SR-01000944354

ACETIC ACID, GLACIAL COMPONENT OF TRIDESILON

SR-01000944354-1

ACETIC ACID, GLACIAL COMPONENT OF ACETASOL HC

Glacial acetic acid, meets USP testing specifications

InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4

Acetic acid, >=99.7%, suitable for amino acid analysis

Acetic acid, >=99.7%, for titration in non-aqueous medium

Acetic acid, for luminescence, BioUltra, >=99.5% (GC)

Acetic acid, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%

Acetic acid, semiconductor grade MOS PURANAL(TM) (Honeywell 17926)

Glacial acetic acid, United States Pharmacopeia (USP) Reference Standard

Acetic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8%

Glacial Acetic Acid, Pharmaceutical Secondary Standard; Certified Reference Material

158461-04-2

2887-46-9

Acetic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, 99.8-100.5%

Microorganism:

Yes

IUPAC name

acetic acid

SMILES

CC(=O)O

Inchi

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

Formula

C₂H₄O₂

PubChem ID

176

Molweight

60.05

LogP

-0.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids organic acids

CHEBI-ID

15366

Supernatural-ID

SN0314461

mVOC Specific Details

Boiling Point

Degree	Reference
117.9 °C peer reviewed

Volatilization

The Henry's Law constant for acetic acid has been experimentally determined to be 1.43X10-7 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that acetic acid is expected to be essentially nonvolatile from water surfaces(2). Acetic acid's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to be an important fate process(SRC). Acetic acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 15.7 mm Hg at 25 deg C(3).
Literature: (1) Johnson BJ et al; J Atmos Chem 24: 113-119 (1996) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub Corp (1989)

Soil Adsorption

A log Koc of 0.00 (Koc = 1), which was derived from experimental measurements, has been reported for acetic acid(1,2). According to a classification scheme(3), this Koc value suggests that acetic acid is expected to have very high mobility in soil. No detectable sorption was measured for acetic acid using the OECD Guideline 106 method employing an acidic forest soil, pH 2.8, an agricultural soil, pH 6.7, and a lake sediment, pH 7.1(4). Adsorption of acetic acid to 3 nearshore marine sediments collected from three different locations resulted in Kd values of 0.65 (Koc = 228), 0.085 (Koc = 6.5) and 0.046 (Koc = 27) using clastic mud (3.5% organic carbon, pH 7.0), muddy sand (1.3% organic carbon, pH 7.7), and carbonate sand (0.17% organic carbon, pH 8.1), respectively(5). The pKa of acetic acid is 4.76(6), indicating that this compound will exist partially in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(7).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supplemental material) (2006) (2) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (5) Sansone JF et al; Geochimica et Cosmochimica Acta 51: 1889-1896 (1987) (6) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. New York, NY: Pergamon Press, p. 989 (1979) (7) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Literature: #In 24 hr aqueous adsorption studies using montmorillonite and kaolinite clay adsorbents, 2.4-30.4% of added acetic acid was observed to be in the adsorbed phase(1). In adsorption studies using the adsorbent hydroxyapatite (a mineral which occurs in the environment as a result of the diagenesis of skeletal apatite), only 5% of added acetic acid (in aqueous solution, pH 8.0) became adsorbed to the hydroxyapatite(2). Acetic acid has been noted to leach from biological disposal areas(3).
Literature: (1) Hemphill L, Swanson WS; Proc of the 18th Industrial Waste Conf, Eng Bull Purdue Univ, Lafayette IN 18: 204-17 (1964) (2) Gordon AS, Millero FJ; Microb Ecol 11: 289-98 (1985) (3) Abrams EF et al; Identification of Organic Compounds in Effluents from Industrial Sources. USEPA-560/3-75-002 p. 3 (1975)

Vapor Pressure

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

MS-Links

MS-MS Spectrum 2640 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative

MS-MS Spectrum 2637 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 2638 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 179743

MS-MS Spectrum 182077

MS-MS Spectrum 182078

MS-MS Spectrum 71 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 179744

MS-MS Spectrum 70 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2636 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 179742

MS-MS Spectrum 69 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 182076

MS-MS Spectrum 2635 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 2639 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative

1D-NMR-Links

1D NMR Spectrum 2560 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 3258 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 4746

1D NMR Spectrum 1048 - Varian 500 MHz 1H NMR

1D NMR Spectrum 1126 - Bruker 400 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009174

Massbank Spectrum MSBNK-Keio_Univ-KO000042

Massbank Spectrum MSBNK-Keio_Univ-KO000043

Massbank Spectrum MSBNK-Keio_Univ-KO000044

Massbank Spectrum MSBNK-Keio_Univ-KO000045

Massbank Spectrum MSBNK-Keio_Univ-KO000046

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Zhu et al. 2010
Prokaryota	Staphylococcus Aureus	NA	NA	Zhu et al. 2010
Prokaryota	Burkholderia Cepacia	NA	NA	Thorn et al. 2011
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Escherichia Coli	NA	NA	Allardyce et al. 2006
Prokaryota	Escherichia Coli	NA	NA	Allardyce et al. 2006
Prokaryota	Escherichia Coli	NA	NA	Thorn et al. 2011
Prokaryota	Neisseria Meningitidis	NA	NA	Allardyce et al. 2006
Prokaryota	Neisseria Meningitidis	NA	NA	Scotter et al. 2006
Prokaryota	Proteus Mirabilis	NA	NA	Thorn et al. 2011
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Allardyce et al. 2006
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Allardyce et al. 2006
Prokaryota	Staphylococcus Aureus	NA	NA	Thorn et al. 2011
Prokaryota	Staphylococcus Aureus	NA	NA	Dryahina et al. 2016
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Dryahina et al. 2016
Prokaryota	Streptococcus Pneumoniae	NA	NA	Allardyce et al. 2006
Prokaryota	Escherichia Coli	NA	NA	Fitzgerald et al. 2021
Prokaryota	Staphylococcus Aureus	NA	NA	Fitzgerald et al. 2021
Prokaryota	Klebsiella Pneumoniae	NA	NA	Rees et al. 2016a
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2012
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Davis et al. 2020
Eukaryota	Aspergillus Fumigatus	NA	NA	Bazemore et al. 2012
Prokaryota	Escherichia Coli	NA	NA	Boots et al. 2014
Prokaryota	Haemophilus Influenzae	NA	NA	Filipiak et al. 2012
Prokaryota	Staphylococcus Aureus	NA	NA	Filipiak et al. 2012
Prokaryota	Streptococcus Pneumoniae	NA	NA	Filipiak et al. 2012
Prokaryota	Staphylococcus Epidermidis		NA	Timm et al. 2018
Eukaryota	Trichoderma Harzianum	0	NA	Li et al. 2018
Eukaryota	Trichoderma Virens	0	NA	Li et al. 2018
Eukaryota	Trichoderma Harzianum		NA	Li et al. 2018
Eukaryota	Trichoderma Virens		NA	Li et al. 2018
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Prokaryota	Arthrobacter Nicotinovorans	stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration	avocado trees (Persea americana) rhizosphere	Gamboa-Becerra et al. 2022
Prokaryota	Erwinia Persicina		avocado trees (Persea americana) rhizosphere	Gamboa-Becerra et al. 2022
Prokaryota	Staphylococcus Aureus		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
Eukaryota	Mortierella Alpina/globalpina		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Angusta		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Bainieri		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Exigua		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Gamsii		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Gemmifera		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Podila Horticola		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Podila Humilis/verticilata		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Hyalina		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Entomortierella Parvispora		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Pseudozygospora		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Solitaria		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Zonata		isolate from different types of soil in Austria	Telagathoti et al. 2021
Prokaryota	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Bacillus Velezensis		NA	Riu et al. 2022
Prokaryota	Escherichia Coli		Swedish Institute for Communicable Disease Control (SMI), Stockholm, Sweden	Sousa et al. 2023
Prokaryota	Bacillus Subtilis	promote biomass production of Arabidopsis thaliana	rhizosphere of Haloxylon ammodendron	He et al. 2023
Prokaryota	Burkholderia Tropica	n/a	NA	Tenorio-Salgado et al. 2013
Prokaryota	Bacillus Sp.	Highly attractive to Mexican fruit flies.	NA	Schulz and Dickschat 2007
Prokaryota	Staphylococcus Sp.	Highly attractive to Mexican fruit flies.	NA	Schulz and Dickschat 2007
Prokaryota	Clostridium Sp.	n/a	NA	Stotzky and Schenck 1976
Prokaryota	Veillonella Sp.	Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.	NA	Hinton and Hume 1995
Prokaryota	Bacteroides Fragilis	Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.	NA	Hinton and Hume 1995
Eukaryota	Penicillium Aurantiogriseum	n/a	NA	Börjesson et al. 1990
Prokaryota	Bacteroides Bivius	n/a	NA	Wiggins et al. 1985
Prokaryota	Bacteroides Distasonis	n/a	NA	Wiggins et al. 1985
Prokaryota	Bacteroides Ovatus	n/a	NA	Wiggins et al. 1985
Prokaryota	Bacteroides Thetaiotaomicron	n/a	NA	Wiggins et al. 1985
Prokaryota	Bacteroides Vulgatus	n/a	NA	Wiggins et al. 1985
Prokaryota	Clostridium Cadaverum	n/a	NA	Wiggins et al. 1985
Prokaryota	Clostridium Histolyticum	n/a	NA	Wiggins et al. 1985
Prokaryota	Clostridium Tertium	n/a	NA	Wiggins et al. 1985
Prokaryota	Clostridium Bifermentans	n/a	NA	Wiggins et al. 1985
Prokaryota	Clostridium Fallax	n/a	NA	Wiggins et al. 1985
Prokaryota	Clostridium Butyricum	n/a	NA	Wiggins et al. 1985
Prokaryota	Clostridium Sporogenes	n/a	NA	Wiggins et al. 1985
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	Oenococcus Oeni	n/a	NA	Tracey and Britz 1989
Prokaryota	Porphyromonas Gingivalis	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Prevotella Loescheii	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Prevotella Intermedia	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Fusobacterium Nucleatum	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Actinobacillus Actinomycetemcomitans	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Capnocytophaga Ochracea	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Escherichia Coli	n/a	NA	Bunge et al. 2008
Prokaryota	Shigella Flexneri	n/a	NA	Bunge et al. 2008
Prokaryota	Salmonella Enterica	n/a	NA	Bunge et al. 2008
Eukaryota	Candida Tropicalis	n/a	NA	Bunge et al. 2008
Prokaryota	Serratia Sp.	n/a	NA	Bruce et al. 2004
Eukaryota	Saccharomyces Cerevisiae	n/a	NA	Bruce et al. 2004
Eukaryota	Tuber Excavatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	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	Muscodor Albus	n/a	NA	Corcuff et al. 2011
Prokaryota	Klebsiella Pneumoniae	n/a	NA	Julak et al. 2003
Prokaryota	Staphylococcus Aureus	n/a	NA	Julak 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	Acinetobacter Baumannii		clinical exudates	Julak et al. 2003
Prokaryota	Actinomyces Europaeus		clinical exudates	Julak et al. 2003
Prokaryota	Actinomyces Naeslundii		clinical exudates	Julak et al. 2003
Prokaryota	Bacteroides Capillosus		clinical exudates	Julak et al. 2003
Prokaryota	Bacteroides Pyogenes		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Difficile		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Perfringens		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Ramosum		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Septicum		clinical exudates	Julak et al. 2003
Prokaryota	Enterococcus Faecalis		clinical exudates	Julak et al. 2003
Prokaryota	Eubacterium Lentum		clinical exudates	Julak et al. 2003
Prokaryota	Fusobacterium Simiae		clinical exudates	Julak et al. 2003
Prokaryota	Fusobacterium Necrophorum		clinical exudates	Julak et al. 2003
Prokaryota	Lactobacillus Acidophilus		clinical exudates	Julak et al. 2003
Prokaryota	Nocardia Sp.		clinical exudates	Julak et al. 2003
Prokaryota	Peptostreptococcus Anaerobius		clinical exudates	Julak et al. 2003
Prokaryota	Peptostreptococcus Asaccharolyticus		clinical exudates	Julak et al. 2003
Prokaryota	Peptostreptococcus Prevotii		clinical exudates	Julak et al. 2003
Prokaryota	Propionibacterium Acnes		clinical exudates	Julak et al. 2003
Prokaryota	Propionibacterium Propionicum		clinical exudates	Julak et al. 2003
Prokaryota	Proteus Mirabilis		clinical exudates	Julak et al. 2003
Prokaryota	Staphylococcus Epidermidis		clinical exudates	Julak et al. 2003
Prokaryota	Streptococcus Agalactiae		clinical exudates	Julak et al. 2003
Prokaryota	Streptococcus Pyogenes		clinical exudates	Julak et al. 2003
Prokaryota	Streptococcus Viridans		clinical exudates	Julak et al. 2003
Eukaryota	Candida Albicans		clinical exudates	Julak et al. 2003
Prokaryota	Streptococcus Uberis		milk of cows	Hettinga et al. 2008
Prokaryota	Streptococcus Dysgalactiae		milk of cows	Hettinga et al. 2008
Prokaryota	Streptococcus Pneumoniae		clinic	Preti et al. 2009
Prokaryota	Haemophilus Influenzae		clinic	Preti et al. 2009
Eukaryota	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Eukaryota	Penicillium Camemberti		NA	Larsen 1998
Eukaryota	Penicillium Caseifulvum		NA	Larsen 1998
Prokaryota	Arthrobacter Agilis	na	rhizosphere of maize plants	Velázquez-Becerra et al. 2011
Prokaryota	Pseudomonas Brassicacearum	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al. 2015
Prokaryota	Pseudomonas Simiae	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al. 2016
Prokaryota	Lactobacillus Rhamnosus	na	Domiati cheese	Pogačić et al. 2016
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	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 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	Bacillus Velezensis	NA	NA	Toral et al. 2021
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Shi et al. 2022
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
Prokaryota	Acetobacter Indonesiensis	NA	NA	Tran et al. 2022
Eukaryota	Lentinula Edodes			Geng et al. 2024
Prokaryota	Lactiplantibacillus Plantarum			Chen et al. 2023
Prokaryota	Lactobacillus Plantarum			Zhang et al. 2023
Prokaryota	Bacillus Thuringiensis			Koilybayeva et al. 2023
Prokaryota	Bacillus Toyonensis			Koilybayeva et al. 2023
Prokaryota	Bacillus Acidiproducens			Koilybayeva et al. 2023
Prokaryota	Bacillus Cereus			Koilybayeva et al. 2023
Prokaryota	Bacillus Safensis			Koilybayeva et al. 2023
Prokaryota	Lactobacillus Plantarum			Ma et al. 2023
Eukaryota	Aspergillus Flavus			Kate et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	TSB	SESI-MS	no
Prokaryota	Staphylococcus Aureus	TSB	SESI-MS	no
Prokaryota	Burkholderia Cepacia	TYE	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Escherichia Coli	human blood	SIFT-MS	no
Prokaryota	Escherichia Coli	BacT/ALERT FA	SIFT-MS	no
Prokaryota	Escherichia Coli	TYE	SIFT-MS	no
Prokaryota	Neisseria Meningitidis	human blood	SIFT-MS	no
Prokaryota	Proteus Mirabilis	TYE	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	human blood	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	human blood	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	TYE	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Streptococcus Pneumoniae	human blood	SIFT-MS	no
Prokaryota	Escherichia Coli	BHI	SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB	SPME/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	LB	SPME/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	human blood	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	lysogeny broth	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB broth	SPME/GCxGC-MS	no
Eukaryota	Aspergillus Fumigatus	SDA + Elastin	TD/GC-MS	no
Prokaryota	Escherichia Coli	Mueller–Hinton	TD/GC-MS	no
Prokaryota	Haemophilus Influenzae	Tryptic soya supp. factors X&V	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	tryptic soy broth	TD/GC-MS	no
Prokaryota	Streptococcus Pneumoniae	Tryptic soya	TD/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	TSA	SPME, GC-MS	no
Eukaryota	Trichoderma Harzianum	PDA plate	SPME-GC-MS	no
Eukaryota	Trichoderma Virens	PDA plate	SPME-GC-MS	no
Eukaryota	Trichoderma Harzianum	potato dextrose agar	SPME, GC-MS	no
Eukaryota	Trichoderma Virens	potato dextrose agar	SPME, GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media, DYGS media	HS-SPME/GC-MS	no
Prokaryota	Arthrobacter Nicotinovorans	LB media	SPME/GC-MS	no
Prokaryota	Erwinia Persicina	LB media	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	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
Eukaryota	Mortierella Alpina/globalpina	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Angusta	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Bainieri	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Exigua	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Gamsii	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Gemmifera	PD agar	PTR-ToF-MS	no
Eukaryota	Podila Horticola	PD agar	PTR-ToF-MS	no
Eukaryota	Podila Humilis/verticilata	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Hyalina	PD agar	PTR-ToF-MS	no
Eukaryota	Entomortierella Parvispora	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Pseudozygospora	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Solitaria	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Zonata	PD agar	PTR-ToF-MS	no
Prokaryota	Staphylococcus Aureus	BHI media, TSB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Bacillus Velezensis	TSA media	SPME/GC-MS	no
Prokaryota	Escherichia Coli	rocket lysate	HS-SPME/GC-MS	no
Prokaryota	Bacillus Subtilis	1/2 MS media	SPME/GC-MS	no
Prokaryota	Burkholderia Tropica	Potato dextrose agar	Headspace trapping/ GC-MS	no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Staphylococcus Sp.	n/a	n/a	no
Prokaryota	Clostridium Sp.	n/a	n/a	no
Prokaryota	Veillonella Sp.	n/a	n/a	no
Prokaryota	Bacteroides Fragilis	n/a	n/a	no
Eukaryota	Penicillium Aurantiogriseum	n/a	n/a	no
Prokaryota	Bacteroides Bivius	n/a	n/a	no
Prokaryota	Bacteroides Distasonis	n/a	n/a	no
Prokaryota	Bacteroides Ovatus	n/a	n/a	no
Prokaryota	Bacteroides Thetaiotaomicron	n/a	n/a	no
Prokaryota	Bacteroides Vulgatus	n/a	n/a	no
Prokaryota	Clostridium Cadaverum	n/a	n/a	no
Prokaryota	Clostridium Histolyticum	n/a	n/a	no
Prokaryota	Clostridium Tertium	n/a	n/a	no
Prokaryota	Clostridium Bifermentans	n/a	n/a	no
Prokaryota	Clostridium Fallax	n/a	n/a	no
Prokaryota	Clostridium Butyricum	n/a	n/a	no
Prokaryota	Clostridium Sporogenes	n/a	n/a	no
Prokaryota	Lactobacillus Casei	n/a	n/a	no
Prokaryota	Lactobacillus Plantarum	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	Oenococcus Oeni	n/a	n/a	no
Prokaryota	Porphyromonas Gingivalis	n/a	n/a	no
Prokaryota	Prevotella Loescheii	n/a	n/a	no
Prokaryota	Prevotella Intermedia	n/a	n/a	no
Prokaryota	Fusobacterium Nucleatum	n/a	n/a	no
Prokaryota	Actinobacillus Actinomycetemcomitans	n/a	n/a	no
Prokaryota	Capnocytophaga Ochracea	n/a	n/a	no
Prokaryota	Escherichia Coli	n/a	n/a	no
Prokaryota	Shigella Flexneri	n/a	n/a	no
Prokaryota	Salmonella Enterica	n/a	n/a	no
Eukaryota	Candida Tropicalis	n/a	n/a	no
Prokaryota	Serratia Sp.	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	n/a	n/a	no
Eukaryota	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Aestivum	n/a	n/a	no
Eukaryota	Tuber Melanosporum	n/a	n/a	no
Eukaryota	Muscodor Albus	n/a	Headspace sampler/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	VF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	VF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)	HS-SPME/GC-MS	no
Prokaryota	Azospirillum Brasilense	TSA	SPME-GC	no
Prokaryota	Bacillus Pumilus	TSA	SPME-GC	no
Prokaryota	Acinetobacter Baumannii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Actinomyces Europaeus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Actinomyces Naeslundii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Bacteroides Capillosus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Bacteroides Pyogenes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Difficile	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Perfringens	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Ramosum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Septicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Enterococcus Faecalis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Eubacterium Lentum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Fusobacterium Simiae	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Fusobacterium Necrophorum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Lactobacillus Acidophilus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Nocardia Sp.	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptostreptococcus Anaerobius	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptostreptococcus Asaccharolyticus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptostreptococcus Prevotii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Propionibacterium Acnes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Propionibacterium Propionicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Proteus Mirabilis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Staphylococcus Epidermidis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Streptococcus Agalactiae	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Streptococcus Pyogenes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Streptococcus Viridans	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Eukaryota	Candida Albicans	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Streptococcus Uberis		GCMS DSQ	no
Prokaryota	Streptococcus Dysgalactiae		GCMS DSQ	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
Eukaryota	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Eukaryota	Penicillium Camemberti			no
Eukaryota	Penicillium Caseifulvum			no
Prokaryota	Arthrobacter Agilis	LB medium/NA medium	SPME-GC/MS	no
Prokaryota	Pseudomonas Brassicacearum	King's B Agar	SPME-GC/MS	no
Prokaryota	Pseudomonas Simiae	Nutrient broth; King's B agar	GC/MS	no
Prokaryota	Lactobacillus Rhamnosus	curd-based broth medium	GC/MS	yes
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	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 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	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	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	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	tryptic soy agar (TSA, Panreac Applichem) 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
Prokaryota	Acetobacter Indonesiensis	sugared green and black tea	HS-SPME-GC/MS	no
Eukaryota	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no
Prokaryota	Lactiplantibacillus Plantarum	fermentation of ginkgo kernel juice	GC-IMS	no
Prokaryota	Lactobacillus Plantarum	Habanero pepper	GC–IMS	no
Prokaryota	Bacillus Thuringiensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Prokaryota	Bacillus Toyonensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Prokaryota	Bacillus Acidiproducens	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Prokaryota	Bacillus Cereus	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Prokaryota	Bacillus Safensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Prokaryota	Lactobacillus Plantarum	tuna cooking liquid	HS-SPME-GC/MS	no
Eukaryota	Aspergillus Flavus	inoculated potato samples	GC-MS	no

Heptanoic Acid

Mass-Spectra

Compound Details

Synonymous names

HEPTANOIC ACID

111-14-8

Enanthic acid

n-Heptanoic acid

Oenanthic acid

Enanthylic acid

Heptoic acid

n-Heptylic acid

n-Heptoic acid

Heptylic acid

Oenanthylic acid

1-Hexanecarboxylic acid

Hexacid C-7

FEMA No. 3348

Heptanoic acid (natural)

NSC 2192

CCRIS 6042

enanthoic acid

Hepthlic acid

HSDB 5546

UNII-THE3YNP39D

THE3YNP39D

EINECS 203-838-7

MFCD00004426

Technetium Medronate

BRN 1744723

DTXSID2021600

CHEBI:45571

AI3-02073

Artec ultra conditioning teat dip

HEPTANOIC AICD-

NSC-2192

DTXCID301600

NSC2192

EC 203-838-7

4-02-00-00958 (Beilstein Handbook Reference)

C7:0

sec-Heptanoic acid

101488-09-9

ENANTHIC ACID (USP-RS)

ENANTHIC ACID [USP-RS]

HEPTANOIC-2,2-D2 ACID

CAS-111-14-8

SHV

TESTOSTERONE ENANTATE IMPURITY A (EP IMPURITY)

TESTOSTERONE ENANTATE IMPURITY A [EP IMPURITY]

Heptansaeure

Oenanthsaeure

Cynergy

Hexacid

heptanoic-acid

Artec

WinterCare

Cynergy Barrier

Winter Dip

1-heptanoic acid

Chem-Star Recover

Acid C7 heptanoic

DKL

Heptanoic Acid Anion

Heptanoic--d7 Acid

hexane carboxylic acid

Chem-Star Code Green

Heptanoic acid, 96%

hexane-1-carboxylic acid

Chem-Star Barrier 710

Heptanoic acid, >=97%

SCHEMBL3564

WLN: QV6

5-HEXACID C-7

HEPTANOIC ACID [MI]

NCIOpen2_005395

Heptanoic acid, 97%, FG

Heptanoic acid, natural, FG

MLS002415755

CH3-(CH2)5-COOH

HEPTANOIC ACID [FHFI]

HEPTANOIC ACID [HSDB]

CHEMBL320358

HMS2267D15

Heptanoic acid, analytical standard

AMY41347

Tox21_201830

Tox21_300342

FA 7:0

Heptanoic acid, >=98.0% (GC)

Heptanoic acid, >=99.0% (GC)

LMFA01010007

STL481898

AKOS000119950

DB02938

HEPTANOIC ACID (ENANTIC ACID)

MCULE-1489137568

NCGC00091189-01

NCGC00091189-02

NCGC00091189-03

NCGC00254267-01

NCGC00259379-01

SMR001261667

H0030

NS00010236

EN300-19601

C17714

Q297592

Q-201191

E3F2CC4A-F2B5-4353-8922-355FA750FEAC

F0001-0233

Z104474412

Enanthic Acid, United States Pharmacopeia (USP) Reference Standard

InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9

Microorganism:

Yes

IUPAC name

heptanoic acid

SMILES

CCCCCCC(=O)O

Inchi

InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

Formula

C₇H₁₄O₂

PubChem ID

8094

Molweight

130.18

LogP

2.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic compounds organic acids

CHEBI-ID

45571

Supernatural-ID

SN0230635

mVOC Specific Details

Boiling Point

Degree	Reference
222.2 °C peer reviewed

Volatilization

A pKa of 4.8(1) indicates heptanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Heptanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.07X10-2 mm Hg(3).
Literature: (1) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution IUPAC Chemical Data Series No.23 NY, NY: Pergamon Press. p. 287 (1979) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (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 undissociated heptanoic acid is estimated as 490(SRC), using a log Kow of 2.42(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated heptanoic acid is expected to have moderate mobility in soil. The pKa of heptanoic acid is 4.8(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution IUPAC Chemical Data Series No.23 NY, NY: Pergamon Press. p. 287 (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

Vapor Pressure

Pressure	Reference
1.07X10-2 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 180386

MS-MS Spectrum 178072

MS-MS Spectrum 178073

MS-MS Spectrum 6250 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 6251 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative

MS-MS Spectrum 178071

MS-MS Spectrum 202009

MS-MS Spectrum 180385

MS-MS Spectrum 6248 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 6249 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 180384

MS-MS Spectrum 6247 - EI-B (HITACHI M-80B) Positive

1D-NMR-Links

1D NMR Spectrum 2832 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 1464 - Varian 600 MHz 1H NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009190

Massbank Spectrum MSBNK-Keio_Univ-KO001033

Massbank Spectrum MSBNK-Keio_Univ-KO001034

Massbank Spectrum MSBNK-Keio_Univ-KO001035

Massbank Spectrum MSBNK-Keio_Univ-KO001036

Massbank Spectrum MSBNK-Metabolon-MT000059

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS024801

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS024802

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS024803

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Saccharomyces Cerevisiae		NA	Tejero Rioseras et al. 2017
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
Prokaryota	Bacteroides Fragilis		clinical exudates	Julak et al. 2003
Prokaryota	Bacteroides Pyogenes		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Bifermentans		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Difficile		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Perfringens		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Ramosum		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Septicum		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Sporogenes		clinical exudates	Julak et al. 2003
Prokaryota	Bacillus Pumilus	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Ge et al. 2021
Prokaryota	Lactobacillus Plantarum	NA	NA	Zhang et al. 2022
Prokaryota	Lactobacillus Plantarum			Zhang et al. 2023
Eukaryota	Saccharomyces Cerevisiae			Peng et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Saccharomyces Cerevisiae	yeast nitrogen base, 2% glucose	SESI-HRMS	no
Prokaryota	Lactobacillus Casei	n/a	n/a	no
Prokaryota	Lactobacillus Plantarum	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
Prokaryota	Bacteroides Fragilis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Bacteroides Pyogenes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Bifermentans	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Difficile	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Perfringens	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Ramosum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Septicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Sporogenes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Bacillus Pumilus	TSA	SPME-GC	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Saccharomyces Cerevisiae	grape juice	LC-15C HPLC	no
Prokaryota	Lactobacillus Plantarum	chickpea milk	UHPLC/MS	no
Prokaryota	Lactobacillus Plantarum	Habanero pepper	GC–IMS	no
Eukaryota	Saccharomyces Cerevisiae	sea buckthorn juice	HS-SPME-GC–MS/UHPLC–MS	no

Hexanoic Acid

Compound Details

Synonymous names

SCHEMBL4619316

Microorganism:

Yes

IUPAC name

hexanoic acid

SMILES

CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O

Inchi

InChI=1S/3C6H12O2/c3*1-2-3-4-5-6(7)8/h3*2-5H2,1H3,(H,7,8)

Formula

C₁₈H₃₆O₆

PubChem ID

87701314

Molweight

348.5

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no

Hexanoic Acid

Compound Details

Synonymous names

hexanoic acid (caproic acid)

SCHEMBL160301

Microorganism:

Yes

IUPAC name

hexanoic acid

SMILES

CCCCCC(=O)O.CCCCCC(=O)O

Inchi

InChI=1S/2C6H12O2/c2*1-2-3-4-5-6(7)8/h2*2-5H2,1H3,(H,7,8)

Formula

C₁₂H₂₄O₄

PubChem ID

23616664

Molweight

232.32

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Clostridium Difficile		outbreak 2006 UK	Rees et al. 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes

(12S)-12-methyltetradecanoic Acid

Compound Details

Synonymous names

(12S)-12-Methyltetradecanoic acid

5746-58-7

(S)-12-Methyltetradecanoic acid

SCHEMBL22612557

DTXSID70581533

BNV

Microorganism:

Yes

IUPAC name

(12S)-12-methyltetradecanoic acid

SMILES

CCC(C)CCCCCCCCCCC(=O)O

Inchi

InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1

Formula

C₁₅H₃₀O₂

PubChem ID

16048574

Molweight

242.4

LogP

5.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

Supernatural-ID

SN0432624-01

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no

(Z)-11-methyldodec-2-enoic Acid

Compound Details

Synonymous names

cis-11-Methyl-2-dodecenoic acid

677354-23-3

(Z)-11-methyldodec-2-enoic Acid

cis-Delta2-11-methyl-Dodecenoic Acid

cis-.DELTA.2-11-methyl-Dodecenoic Acid

(2Z)-11-METHYLDODEC-2-ENOIC ACID

SCHEMBL1470934

CHEBI:81585

(Z)-11-methyldodec-2-enoicAcid

11-Methyl-2(Z)-Dodecenoic acid

HMS3650M21

MFCD09263531

AKOS025119220

cis- delta 2-11-methyl-Dodecenoic Acid

WS-01879

DB-326107

HY-134215

CS-0139741

C18206

D86952

SR-01000946813

SR-01000946813-1

cis-11-Methyl-2-dodecenoic acid, >=90.0% (HPLC)

Q27155475

(Z)-11-methyldodec-2-enoic acid CAS 677354-23-3

Microorganism:

Yes

IUPAC name

(Z)-11-methyldodec-2-enoic acid

SMILES

CC(C)CCCCCCCC=CC(=O)O

Inchi

InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15)/b11-9-

Formula

C₁₃H₂₄O₂

PubChem ID

11469920

Molweight

212.33

LogP

5.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

CHEBI-ID

81585

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Xanthomonas Campestris	Diffusible signal factor (DSF)	NA	Ryan and Dow 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Xanthomonas Campestris	n/a	n/a	no

(E)-heptadec-9-enoic Acid

Compound Details

Synonymous names

9E-heptadecenoic acid

(E)-Heptadec-9-enoic acid

9-Heptadecenoic acid

76261-97-7

C17:1n-8

FA 17:1

(E)-9-Heptadecenoic acid

SCHEMBL419075

CHEBI:80550

DTXSID401020794

LMFA01030289

10136-52-4

FA(17:1(9E))

Q27149593

Microorganism:

Yes

IUPAC name

(E)-heptadec-9-enoic acid

SMILES

CCCCCCCC=CCCCCCCCC(=O)O

Inchi

InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+

Formula

C₁₇H₃₂O₂

PubChem ID

5312440

Molweight

268.4

LogP

6.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

CHEBI-ID

80550

Supernatural-ID

SN0313681-01

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Streptomycetes Sp.	n/a	NA	Stritzke et al. 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Streptomycetes Sp.	n/a	n/a	no

(E)-hexadec-9-enoic Acid

Compound Details

Synonymous names

PALMITELAIDIC ACID

10030-73-6

9-Hexadecenoic acid, (9E)-

9-HEXADECENOIC ACID

(E)-hexadec-9-enoic acid

trans-9-hexadecenoic acid

trans-palmitoleic acid

2091-29-4

9-trans-hexadecenoic acid

hexadec-9-enoic acid

(9E)-Hexadec-9-enoic acid

9E-hexadecenoic acid

t-9-hexadecenoic acid

trans-9-palmitoleic acid

(9E)-9-Hexadecenoic acid

DTXSID7021603

CHEBI:59265

65DJ825A3Z

Palmitolinoleic acid

9-Hexadecenoic acid, (9Z)-

trans-9-Hexadecenoate

(9E)-hexadecenoic acid

DTXCID501603

C16:1n-7

9-Hexadecenoic acid, (E)-

CAS-10030-73-6

(E)-9-Hexadecenoic acid

cis-.delta.9-Hexadecenoic acid

UNII-65DJ825A3Z

AI3-36444

NSC277452

t-9-Hexadecenoate

9-trans-Hexadecenoate

(E)-Palmitoleic acid

(E)-9-Hexadecenoate

9-trans-Hexadecenoic acid;trans-Palmitoleic acid

(9E)-9-Hexadecenoate

(E)-9-hexadecenoicacid

16:1 omega-7

SCHEMBL33311

C16:1 (trans-9) acid

SCHEMBL154754

(9E)-9-Hexadecenoic acid #

CHEMBL3182018

PALMITOLEIC ACID, (E)-

CHEBI:72004

trans-Delta(9)-hexadecenoic acid

HY-N2341

Tox21_202178

Tox21_302976

LMFA01030057

t-16:1D9

AKOS015893003

CS-6346

NCGC00249181-01

NCGC00256330-01

NCGC00259727-01

AS-76823

NS00077091

J-000092

Q27139858

Q27888066

Microorganism:

Yes

IUPAC name

(E)-hexadec-9-enoic acid

SMILES

CCCCCCC=CCCCCCCCC(=O)O

Inchi

InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+

Formula

C₁₆H₃₀O₂

PubChem ID

5282745

Molweight

254.41

LogP

6.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

CHEBI-ID

72004

Supernatural-ID

SN0342988-01

mVOC Specific Details

MS-Links

MS-MS Spectrum 102538

MS-MS Spectrum 102537

MS-MS Spectrum 206264

MS-MS Spectrum 168375

MS-MS Spectrum 102539

MS-MS Spectrum 168376

MS-MS Spectrum 206262

MS-MS Spectrum 206265

MS-MS Spectrum 206266

MS-MS Spectrum 206263

MS-MS Spectrum 168377

MS-MS Spectrum 206261

Massbank-Links

Massbank Spectrum MSBNK-BS-BS004012

Massbank Spectrum MSBNK-BS-BS004013

Massbank Spectrum MSBNK-BS-BS004014

Massbank Spectrum MSBNK-BS-BS004015

Massbank Spectrum MSBNK-BS-BS004016

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Streptomycetes Sp.	n/a	NA	Stritzke et al. 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Streptomycetes Sp.	n/a	n/a	no

(E)-pentadec-2-enoic Acid

Compound Details

Synonymous names

2-pentadecenoic acid

Pentadecenoic acid

(E)-pentadec-2-enoic acid

C15:1n-13

trans-2-pentadecenoic acid

(2E)-pentadec-2-enoic acid

SCHEMBL258380

CHEBI:78992

LMFA01030052

Microorganism:

Yes

IUPAC name

(E)-pentadec-2-enoic acid

SMILES

CCCCCCCCCCCCC=CC(=O)O

Inchi

InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)/b14-13+

Formula

C₁₅H₂₈O₂

PubChem ID

5282742

Molweight

240.38

LogP

6.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

CHEBI-ID

78992

Supernatural-ID

SN0131030-01

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Streptomycetes Sp.	n/a	NA	Stritzke et al. 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Streptomycetes Sp.	n/a	n/a	no

(E)-tetradec-2-enoic Acid

Compound Details

Synonymous names

2-Tetradecenoic acid

Tetradec-2-enoic acid

Tetradecenoic acid

(E)-tetradec-2-enoic acid

26444-03-1

39525-69-4

trans-2-tetradecenoic acid

trans-Tetra-dec-2-enoic acid

C14:1n-12

acido 2-tetradecanoico

(E)-2-tetradecenoic acid

2-Tetradecensaeure

EINECS 254-492-9

Tetradec-2-ensaeure

Tetradec-2-enoicacid

acide 2-tetradecenoique

trans-2-Tetradecensaeure

omega12-myristoleic acid

1-tridecenylcarboxylic acid

trans-tetradec-2-enoic acid

acido trans-2-tetradecenoico

14:1, n-12 trans

acide trans-2-tetradecenoique

C14:1, n-12 trans

(2E)-tetradec-2-enoic acid

SCHEMBL1359533

CHEMBL4277587

CHEBI:37271

CHEBI:61366

AMY37908

LMFA01030047

AKOS003238540

C14:1, n-12

14:1, n-12

Q27117091

Q27131059

Microorganism:

Yes

IUPAC name

(E)-tetradec-2-enoic acid

SMILES

CCCCCCCCCCCC=CC(=O)O

Inchi

InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+

Formula

C₁₄H₂₆O₂

PubChem ID

5282738

Molweight

226.35

LogP

5.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

CHEBI-ID

37271

Supernatural-ID

SN0141501-01

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Carnobacterium Divergens	n/a	NA	Ercolini et al. 2009

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Carnobacterium Divergens	n/a	n/a	no

Results for: chemical Classification: acids

2-methylhexanoic Acid

Compound Details

mVOC Specific Details

4-methylhexanoic Acid

Compound Details

mVOC Specific Details

4-hydroxybutanoic Acid

Compound Details

mVOC Specific Details

2-ethylbutanoic Acid

Compound Details

mVOC Specific Details

3-hydroxy-3-methylbutanoic Acid

Compound Details

mVOC Specific Details

2-methylsulfanylacetic Acid

Compound Details

mVOC Specific Details

2-(1H-imidazol-5-yl)-2-oxoacetic Acid

Compound Details

mVOC Specific Details

4-phenylmethoxybenzoic Acid

Compound Details

mVOC Specific Details

2-hydroxy-5-sulfobenzoic Acid

Compound Details

mVOC Specific Details

4-hydroxybenzenesulfonic Acid

Compound Details

mVOC Specific Details

Acetic Acid

Compound Details

mVOC Specific Details

Heptanoic Acid

Compound Details

mVOC Specific Details

Hexanoic Acid

Compound Details

mVOC Specific Details

Hexanoic Acid

Compound Details

mVOC Specific Details

(12S)-12-methyltetradecanoic Acid

Compound Details

mVOC Specific Details

(Z)-11-methyldodec-2-enoic Acid

Compound Details

mVOC Specific Details

(E)-heptadec-9-enoic Acid

Compound Details

mVOC Specific Details

(E)-hexadec-9-enoic Acid

Compound Details

mVOC Specific Details

(E)-pentadec-2-enoic Acid

Compound Details

mVOC Specific Details

(E)-tetradec-2-enoic Acid

Compound Details

mVOC Specific Details

Results for:
chemical Classification: acids