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Species: Staphylococcus xylosus
Signature
3-methylsulfanylpropanoic Acid
Mass-Spectra
Compound Details
Synonymous names
CAOMCZAIALVUPA-UHFFFAOYSA-N
3-methylthiopropionate
3-methylsulfanylpropanoic acid
3-Methylmercaptopropionic Acid
4-Thiapentanoate
3-methylthiopropionic acid
3-Methylsulfanyl-Propionic Acid
AC1Q4HDY
4-Thiapentanoic acid
3-(methylsulfanyl)propanoate
3-methyl-thiopropionic acid
3(methylthio)propanoic acid
AC1L19IM
3-(methylthio)propionate
3-(methylthio)propanoate
AC1Q5WG3
3-(Methylmercapto)propionic Acid
3-(Methylsulfanyl)propanoic acid
KSC498A3D
3-(Methylthio)propionic acid
3-(Methylthio)propanoic acid
3-(Methylsulfanyl)propanoic acid #
M0811
HMDB01527
F523ALI47D
CTK3J8031
VZ26103
SCHEMBL342851
CHEMBL116212
ACMC-209nn8
CHEBI:1438
UNII-F523ALI47D
C08276
CS-6296
OR021638
ZINC1531044
3-(methyl-sulfanyl)-propanoic acid
AN-47076
TL8004599
SC-96567
GEO-01970
ANW-34914
LMFA01130006
T5887708
MFCD00059635
Propanoic acid,3-(methylthio)-
RT-004192
Propanoic acid 3-(methylthio)-
HY-101401
AKOS000202219
Z54719251
FT-0613814
Propanoic acid, 3-(methylthio)-
Propionic acid, 3-(methylthio)-
646-01-5
MCULE-9550032941
EINECS 211-460-9
MolPort-001-794-407
IUPAC name
3-methylsulfanylpropanoic acid
SMILES
CSCCC(=O)O
Inchi
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
Formula
C
4
H
8
O
2
S
PubChem ID
563
Molweight
120.17
LogP
0.83
Atoms
15
Bonds
14
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Acids
Sulfides
carboxylic acids
thioethers
mVOC Specific Details
MS-Links
MS-MS Spectrum 102843
MS-MS Spectrum 168728
MS-MS Spectrum 102844
MS-MS Spectrum 168726
MS-MS Spectrum 102845
MS-MS Spectrum 168727
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Lactobacillus Brevis
n/a
Schulz and Dickschat, 2007
Bacteria
Lactobacillus Hilgardii
n/a
Schulz and Dickschat, 2007
Bacteria
Lactobacillus Plantarum
n/a
Schulz and Dickschat, 2007
Bacteria
Oenococcus Oeni
n/a
Schulz and Dickschat, 2007
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Lactobacillus Brevis
n/a
n/a
Bacteria
Lactobacillus Hilgardii
n/a
n/a
Bacteria
Lactobacillus Plantarum
n/a
n/a
Bacteria
Oenococcus Oeni
n/a
n/a
Bacteria
Staphylococcus Xylosus
n/a
n/a
2-phenylacetaldehyde
Mass-Spectra
Compound Details
Synonymous names
Benzylcarboxaldehyde
Benzenacetaldehyde
Benzeneacetaldehyde
phenylacetaldehyde
Phenylacetoaldehyde
Benzacetaldehyde
Phenacetaldehyde
alpha-Phenylacetaldehyde
benzeneethanal
Oxophenylethane
Phenylacetic aldehyde
Phenylethanal
a-Phenylacetaldehyde
Hyacinthin
phenyl acetaldehyde
phenyl acetoaldehyde
phenyl-Acetaldehyde
alpha-Tolualdehyde
alpha-Tolyaldehyde
DTUQWGWMVIHBKE-UHFFFAOYSA-N
PHENYLACETALDEHYDE, MONOMER
2-phenylacetaldehyde
a-Tolualdehyde
a-Tolyaldehyde
alpha-Toluic aldehyde
2-Phenylethanal
Phenylacetaldehyde (natural)
2-phenyl-acetaldehyde
a-toluic aldehyde
AC1Q6QIR
AC1Q6QJB
HY1
Phenylacetaldehyde, >=90%
Acetaldehyde, phenyl-
U8J5PLW9MR
.alpha.-Tolualdehyde
AC1L1AI5
UNII-U8J5PLW9MR
KSC174S9R
.alpha.-Toluic aldehyde
ACMC-209uaw
PubChem19675
SCHEMBL18972
CTK0H4998
HMDB06236
P0119
1-Oxo-2-phenylethane
DB02178
Phenylacetaldehyde solution, technical, ~50% in diethyl phthalate
RP19376
bmse000427
C00601
ZINC895323
AK159198
BC250050
CHEMBL1233464
DTXSID3021483
Jsp001532
LS-3037
NSC406309
OR025047
OR209763
OR244402
SBB061710
ZB015022
A804962
CHEBI:16424
DSSTox_CID_1483
AJ-24176
AN-22889
ANW-43542
DSSTox_GSID_21483
SC-19014
TRA0034790
DSSTox_RID_76177
MFCD00006993
ZINC00895323
AI3-02175
DB-041686
NCIOpen2_003602
NSC 406309
NSC-406309
Phenylacetaldehyde, >=95%, FCC, FG
RTR-003630
ST24041010
ST51047695
TR-003630
Acetaldehyde, phenyl- (8CI)
AKOS000119316
I01-0480
Q-201558
FEMA No. 2974
Tox21_201582
Tox21_302945
122-78-1
F2190-0653
ETHYL, 1-OXO-2-PHENYL-
MCULE-3725701027
NCGC00249076-01
NCGC00256522-01
NCGC00259131-01
CAS-122-78-1
EINECS 204-574-5
MolPort-001-780-108
11967-EP2272517A1
11967-EP2287159A1
11967-EP2301534A1
11967-EP2305671A1
11967-EP2308848A1
11967-EP2311451A1
11967-EP2311840A1
11967-EP2316450A1
11967-EP2374783A1
11967-EP2377841A1
Phenylacetaldehyde solution, natural, 10 wt. % in ethanol, FG
D60A2590-0A65-4BA8-A05B-D8423408535C
InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H
IUPAC name
2-phenylacetaldehyde
SMILES
C1=CC=C(C=C1)CC=O
Inchi
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Formula
C
8
H
8
O
PubChem ID
998
Molweight
120.151
LogP
1.45
Atoms
17
Bonds
17
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Benzenoids
Aldehydes
mVOC Specific Details
Boiling Point
Degree
Reference
195 °C
PhysProp
MS-Links
MS-MS Spectrum 108927
MS-MS Spectrum 176258
MS-MS Spectrum 108928
MS-MS Spectrum 108929
MS-MS Spectrum 176257
MS-MS Spectrum 176256
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Aspergillus Sp.
Seifert and Kling 1982
Fungi
Botrytis Sp.
Kikuchi et al. 1983
Fungi
Fusarium Sp.
Takeuchi et al. 2012
Fungi
Ganoderma Applanatum
Ziegenbein et al 2010
Fungi
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
Fungi
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
Bacteria
Bacillus Simplex
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Bacillus Subtilis
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Bacillus Weihenstephanensis
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Microbacterium Oxydans
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Serratia Marcescens
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Stenotrophomonas Maltophilia
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Streptomyces Lateritius
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Alcaligenes Faecalis
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Arthrobacter Globiformis
n/a
Schulz and Dickschat, 2007
Bacteria
Arthrobacter Nitroguajacolius
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Bacillus Spp.
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Burkholderia Graminis LMG 18924
n/a
Blom et al., 2011
Bacteria
Lactococcus Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Lysobacter Gummosus
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Sporosarcina Ginsengisoli
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Staphylococcus Aureus
n/a
Jia et al., 2010
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Bacteria
Stenotrophomonas Maltophilia
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Fungi
Fomitopsis Pinicola
na
Germany
Rösecke et al., 2000
Fungi
Ganoderma Lucidum
na
saprophytic on deciduous trees
Ziegenbein et al., 2006
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Fungi
Spongiporus Leucomallellus
na
saprophytic mostly on wet, old pines
Ziegenbein et al., 2006
Fungi
Trametes Suaveolens
na
near Zachersmühle, Göppingen, southern Germany
Rösecke et al., 2000
Fungi
Tuber Aestivum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Fungi
Tuber Melanosporum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Aspergillus Sp.
no
Fungi
Botrytis Sp.
no
Fungi
Fusarium Sp.
no
Fungi
Ganoderma Applanatum
no
Fungi
Tuber Indicum
None
None
Yes
Fungi
Tuber Melanosporum
None
None
Yes
Bacteria
Bacillus Simplex
n/a
n/a
Bacteria
Bacillus Subtilis
n/a
n/a
Bacteria
Bacillus Weihenstephanensis
n/a
n/a
Bacteria
Microbacterium Oxydans
n/a
n/a
Bacteria
Serratia Marcescens
n/a
n/a
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Streptomyces Lateritius
n/a
n/a
Bacteria
Alcaligenes Faecalis
n/a
n/a
Bacteria
Arthrobacter Globiformis
n/a
n/a
Bacteria
Arthrobacter Nitroguajacolius
n/a
n/a
Bacteria
Bacillus Spp.
n/a
n/a
Bacteria
Burkholderia Graminis LMG 18924
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Lactococcus Sp.
n/a
n/a
Bacteria
Lysobacter Gummosus
n/a
n/a
Bacteria
Sporosarcina Ginsengisoli
n/a
n/a
Bacteria
Staphylococcus Aureus
Mueller Hinton broth
HS-SPME/GC-MS
Bacteria
Staphylococcus Xylosus
n/a
n/a
Fungi
Fomitopsis Pinicola
na
GC/MS
No
Fungi
Ganoderma Lucidum
na
GC/MS
No
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Fungi
Spongiporus Leucomallellus
na
GC/MS
No
Fungi
Trametes Suaveolens
na
GC/MS
No
Fungi
Tuber Aestivum
n/a
n/a
Fungi
Tuber Melanosporum
n/a
n/a
2-phenylacetic Acid
Mass-Spectra
Compound Details
Synonymous names
Phenylacetic acid_GurudeebanSatyavani
Benzeneacetate
Phenylethanoate
Benzylcarboxylic acid
phenylacetate
Benzeneacetiic acid
Kyselina fenyloctova
omega-Phenylacetate
Phenylethanoic acid
Benzenacetic acid
Benzeneacetic acid
Benzylformic acid
PHENYLACETIC ACID
Phenyllacetic acid
WLJVXDMOQOGPHL-UHFFFAOYSA-N
w-Phenylacetate
alpha-Toluate
omega-Phenylacetic acid
Phenylacetic acid, analytical standard
a-Toluate
organic white solid
PHENYL ACETIC ACID
PHENYL-ACETIC ACID
Phenylacetate, XIX
w-Phenylacetic acid
alpha-Toluic acid
2-Phenylacetic acid
a-Toluic acid
METHYL, CARBOXYPHENYL-
AC1L1AI8
Kyselina fenyloctova [Czech]
CHEMBL1044
Phenylacetic acid (natural)
Phenylacetic acid, plant cell culture tested
SCHEMBL1459
.omega.-Phenylacetic acid
2-phenyl-acetic acid
AC1Q74Z6
Acetic acid, phenyl-
BDBM16419
CTK0H5030
ER5I1W795A
HMDB00209
Phenylacetic acid, 99%
.alpha.-Toluic acid
DB09269
bmse000220
C07086
HSDB 5010
UNII-ER5I1W795A
ZINC388462
BT000138
DL-0063
DTXSID2021656
LS-3041
NSC125718
NSC139637
OR195993
OR200640
OR288299
Phenylacetic acid, natural, >=99%
SBB058199
STK297835
CHEBI:30745
DSSTox_CID_1656
AB1003238
AJ-20636
AN-24656
AN-43174
BP-11383
DSSTox_GSID_21656
Tropicamide Related Compound D, United States Pharmacopeia (USP) Reference Standard
DSSTox_RID_76268
MFCD00004313
MFCD00037803
AI3-08920
DB-003759
NSC 125718
NSC-125718
NSC-139637
RTC-020466
ST45061317
AKOS000291351
Epitope ID:116202
I14-7335
BRN 1099647
FEMA No. 2878
FT-0660048
PHENYL(ACETIC ACID-1-13C)
Phenylacetic acid, natural, >=99%, FG
NCI60_000596
NCI60_002571
Tox21_113042
Tox21_200533
103-82-2
Phenylacetic acid, >=99%, FCC, FG
MCULE-6701370784
NCGC00159477-02
NCGC00159477-03
NCGC00159477-05
NCGC00258087-01
CAS-103-82-2
EINECS 203-148-6
Tox21_113042_1
MolPort-001-002-105
114-70-5 (hydrochloride salt)
Tropicamide impurity D (Phenylacetic acid - Drug Precursor), European Pharmacopoeia (EP) Reference Standard
28028-EP2269988A2
28028-EP2270006A1
28028-EP2270008A1
28028-EP2272839A1
28028-EP2272840A1
28028-EP2275403A1
28028-EP2275413A1
28028-EP2287156A1
28028-EP2292617A1
28028-EP2295433A2
28028-EP2301940A1
28028-EP2305250A1
28028-EP2305260A1
28028-EP2305658A1
28028-EP2308833A2
28028-EP2308848A1
28028-EP2311807A1
28028-EP2311809A1
28028-EP2311825A1
28028-EP2314588A1
79377-EP2298766A1
79377-EP2305695A2
79377-EP2305696A2
79377-EP2305697A2
79377-EP2305698A2
7188-16-1 (ammonium salt)
13005-36-2 (potassium salt)
52009-49-1 (calcium salt)
4-09-00-01614 (Beilstein Handbook Reference)
8727557E-AA75-49E9-8E5A-7A2412D71888
InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10
IUPAC name
2-phenylacetic acid
SMILES
C1=CC=C(C=C1)CC(=O)O
Inchi
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Formula
C
8
H
8
O
2
PubChem ID
999
Molweight
136.15
LogP
1.61
Atoms
18
Bonds
18
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Benzenoids
Acids
carboxylic acids
mVOC Specific Details
Volatilization
A pKa of 4.31(1) indicates phenylacetic acid will exist almost entirely in the anion form at pH values of 5 to 9(2) and therefore volatilization from water surfaces is not expected to be an important fate process. Phenylacetic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(3).
Literature:
(1) Dean JA; Lange's Handbook of Chemistry 13th ed NY, NY: McGraw-Hill, Inc p. 5-53 (1985) (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) Perry RH, Green D; Perry's Chemical Engineer's Handbook 6th ed NY, NY: McGraw-Hill, Inc p. 3-59 (1984)
Soil Adsorption
Koc values of 31, 26, and 28 were experimentally determined for phenylacetic acid in three specific soils: a Podzol (pH = 2.8, sand = 89.2%, silt = 8.2%, and clay = 2.6%), an alfisol (pH = 6.7, sand = 69.7%, silt = 14.4%, and clay = 15.9%) and sediment from Lake Constance (pH = 7.1, sand = 5.5%, silt = 58.8%, and clay = 35.7%), respectively(1). According to a recommended classification scheme(2), these Koc values suggest that phenylacetic acid is expected to have very high mobility in soil(SRC). The pKa of phenylacetic acid is 4.31(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature:
(1) von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Dean JA; Lange's Handbook of Chemistry 13th ed NY, NY: McGraw-Hill, Inc p. 5-53 (1985) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
Pressure
Reference
3.8X10-3 mm Hg at 25 deg C (extrapolated)
Perry RH, Green D; Perry's Chemical Engineer's Handbook 6th ed New York, NY: McGraw-Hill, Inc p. 3-59 (1984)
MS-Links
MS-MS Spectrum 180914
MS-MS Spectrum 178594
MS-MS Spectrum 178595
MS-MS Spectrum 206841
MS-MS Spectrum 180912
MS-MS Spectrum 180913
MS-MS Spectrum 6130 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 206842
MS-MS Spectrum 178593
1D-NMR-Links
1D NMR Spectrum 4993
1D NMR Spectrum 1195 - Varian 600 MHz 1H NMR
1D NMR Spectrum 4994
1D NMR Spectrum 1204 - Bruker 400 MHz 13C NMR
1D NMR Spectrum 2772 - NEVA 15.09 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Polyporus Sulfureus
Wu et al. 2005
Bacteria
Azoarcus Evansii
n/a
Schulz and Dickschat, 2007
Bacteria
Pseudomonas Putida
n/a
Schulz and Dickschat, 2007
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Polyporus Sulfureus
no
Bacteria
Azoarcus Evansii
n/a
n/a
Bacteria
Pseudomonas Putida
n/a
n/a
Bacteria
Staphylococcus Xylosus
n/a
n/a
2-phenylethanol
Mass-Spectra
Compound Details
Synonymous names
Hydroxyethylbenzene
Phenethylalcohol
Benzeneethanol
Benzylcarbinol
Benzylmethanol
betaphenylethyl alcohol
Benzenethanol
Phenylethanol
beta-Fenethylalkohol
Phenethanol
Phenylethyl alcohol
beta-Fenylethanol
beta-Phenylethanol
Phenethyl alcohol
WRMNZCZEMHIOCP-UHFFFAOYSA-N
2-Hydroxyethylbenzene
benzene-ethanol
Benzyl carbinol
beta-Phenylethyl alcohol
Mellol
PEL
Phenyl ethyl alcohol
2-PHENYLETHANOL
.beta.-Hydroxyethylbenzene
2-Phenethanol
2-Phenylethyl alcohol
AC1Q7CJQ
AC1Q7CJR
beta-PEA
2-Phenethyl alcohol
ACMC-1AZIH
b-pea
Phenethyl Alcohol-d5
Phenyl Ethanol(Natural)
.beta.-Fenethylalkohol
.beta.-Fenylethanol
.beta.-Phenylethanol
2-phenyl ethanol
2-PHENYL-ETHANOL
AC1L1LP9
AC1Q1HG6
beta-Fenethylalkohol [Czech]
.beta.-Phenethanol
.beta.-Phenylethyl alcohol
2-PEA
Methanol, benzyl-
Phenethyl alcohol (natural)
Phenylethyl Alcohol, pharmaceutical secondary standard; traceable to USP
Phenylethyl, beta- alcohol
SCHEMBL1838
.beta.-Phenethyl alcohol
2-Phenylethanol, USP
beta-Fenylethanol [Czech]
KSC237A2B
Phenylethyl alcohol (USP)
S992
PHENYLETHYL, B- ALCOHOL
BDBM85807
ML9LGA7468
P0084
W6811
WLN: Q2R
.beta.-PEA
AS00558
CHEMBL448500
DB02192
NE10237
Phenylethyl alcohol, United States Pharmacopeia (USP) Reference Standard
RL04267
1-Phenyl-2-ethanol
2-phenyl-1-ethanol
2-Phenylethan-1-Ol
bmse000659
C05853
D00192
HMS2093H05
HMS2233H06
HMS3374P04
HSDB 5002
UNII-ML9LGA7468
ZINC895934
2-(2-Hydroxyethyl)benzene
2-Phenylethanol, 99%
BC213746
DTXSID9026342
FEMA Number 2858
LS-2335
NSC_6054
NSC406252
NSC759116
OR034298
OR213561
OR262447
OR279817
SBB040879
STL281950
ZB015067
A832606
CHEBI:49000
DSSTox_CID_6342
Ethanol, 2-phenyl-
AC-18484
AK-59815
AN-23631
ANW-13578
Caswell No. 655C
DSSTox_GSID_26342
EBD2219942
KB-59529
Rose oil (Salt/Mix)
SC-46713
STOCK1N-73254
DSSTox_RID_78104
MFCD00002886
ZINC00895934
AI3-00744
CCG-213419
NSC 406252
NSC-406252
NSC-759116
RTR-037232
ST50214476
TR-037232
AKOS000249688
EPA Pesticide Chemical Code 001503
I01-4509
Q-200318
BRN 1905732
FEMA No. 2858
MLS001066349
MLS001336026
SMR000059156
60-12-8
Z234896351
EN300-19347
ETHYL, 2-HYDROXY-1-PHENYL-
Tox21_113544
Tox21_201322
Tox21_303383
F0001-1575
Phenethyl alcohol, >=99%, FCC, FG
.beta.-P.E.A.
CAS_60-12-8
CAS-60-12-8
1321-27-3
MCULE-8439044075
NCGC00166215-01
NCGC00166215-02
NCGC00166215-03
NCGC00166215-05
NCGC00257347-01
NCGC00258874-01
AB00698274_05
EINECS 200-456-2
Pharmakon1600-01505398
2-Phenylethanol, 98% 250g
Phenethyl alcohol, natural, >=99%, FCC, FG
SR-01000763553
Tox21_113544_1
SBI-0206858.P001
2-Phenylethanol, >=99.0% (GC)
MolPort-000-872-041
12472-EP2287158A1
12472-EP2311801A1
12472-EP2316826A1
12472-EP2372017A1
37330-EP2284157A1
37330-EP2311802A1
37330-EP2311803A1
37330-EP2371814A1
47427-EP2295426A1
47427-EP2295427A1
47427-EP2305673A1
47427-EP2308877A1
47427-EP2311834A1
47427-EP2374783A1
66877-EP2270505A1
66877-EP2281823A2
66877-EP2292612A2
66877-EP2295406A1
66877-EP2298731A1
66877-EP2298772A1
66877-EP2308839A1
196135-EP2272972A1
196135-EP2272973A1
196135-EP2277872A1
SR-01000763553-2
4-06-00-03067 (Beilstein Handbook Reference)
0DE4CADC-AB8A-4038-BD6F-EBD009885652
InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H
IUPAC name
2-phenylethanol
SMILES
C1=CC=C(C=C1)CCO
Inchi
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Formula
C
8
H
1
0
O
PubChem ID
6054
Molweight
122.167
LogP
1.49
Atoms
19
Bonds
19
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
Alcohol
mVOC Specific Details
Volatilization
The Henry's Law constant for 2-phenylethanol estimated from its vapor pressure, 0.0868 mm Hg at 25 deg C(1), and water solubility, 16,000 mg/L(2), is 1.5X10-7 atm-cu m/mol(SRC). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 2-phenylethanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 46.5 days(3,SRC). 2-Phenylethanol's relatively low Henry's Law constant and vapor pressure suggest that volatilization from moist and dry soil surfaces will be minimal(SRC).
Literature:
(1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989) (2) Valvani SC et al; J Pharm Sci 70: 502-7 (1981) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982)
Soil Adsorption
Using an estimation method based on molecular connectivity indices(1), the Koc for 2-phenylethanol is estimated to be 29(SRC). According to a suggested classification scheme(2), this Koc value suggests that 2-phenylethanol will have very high mobility in soil(SRC).
Literature:
(1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
Pressure
Reference
8.68X10-2 mm Hg @ 25 deg C /from experimentally derived coefficients/
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 20855
MS-MS Spectrum 20856
MS-MS Spectrum 20857
MS-MS Spectrum 22407
MS-MS Spectrum 22406
MS-MS Spectrum 22408
1D-NMR-Links
1D NMR Spectrum 3923
1D NMR Spectrum 4202
1D NMR Spectrum 5008
1D NMR Spectrum 5009
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Staphylococcus Aureus
National collection of type cultures (NCTC) UK
Tait et al., 2014
Bacteria
Staphylococcus Aureus
n/a
Preti et. al., 2009
Fungi
Aspergillus Sp.
Seifert and Kling 1982
Fungi
Chaetomium Globosum
Kikuchi et al. 1983
Fungi
Fusarium Sp.
Takeuchi et al. 2012
Fungi
Hypoxylon Anthochroum
Ulloa-Benitez et al. 2016
Fungi
Lasiodiplodia Theobromae
Matsumoto and Nago 1994
Fungi
Penicillium Spp
Brock and Dickschat 2013
Fungi
Trichoderman Sp.
Stoppacher et al. 2010
Fungi
Tuber Spp
Splivallo et al. 2007
Bacteria
Arctic Bacterium
n/a
Schulz and Dickschat, 2007
Bacteria
Bacillus Cereus B-569
n/a
Blom et al., 2011
Bacteria
Burkholderia Andropogonis LMG 2129
n/a
Blom et al., 2011
Bacteria
Burkholderia Caledonica LMG 19076
n/a
Blom et al., 2011
Bacteria
Burkholderia Caribensis LMG 18531
n/a
Blom et al., 2011
Bacteria
Burkholderia Caryophylli LMG 2155
n/a
Blom et al., 2011
Bacteria
Burkholderia Cepacia LMG 1222
n/a
Blom et al., 2011
Bacteria
Burkholderia Cepacia LMG 1222 358
Rhizosphere
Blom et al., 2011
Bacteria
Burkholderia Fungorum LMG 16225
n/a
Blom et al., 2011
Bacteria
Burkholderia Gladioli LMG 2216
n/a
Blom et al., 2011
Bacteria
Burkholderia Glumae LMG 2196
n/a
Blom et al., 2011
Bacteria
Burkholderia Graminis LMG 18924
n/a
Blom et al., 2011
Bacteria
Burkholderia Hospita LMG 20598
n/a
Blom et al., 2011
Bacteria
Burkholderia Kururiensis LMG 19447
n/a
Blom et al., 2011
Bacteria
Burkholderia Lata LMG 6993
n/a
Blom et al., 2011
Bacteria
Burkholderia Phenazinium LMG 2247
n/a
Blom et al., 2011
Bacteria
Burkholderia Phenoliruptrix LMG 22037
n/a
Blom et al., 2011
Bacteria
Burkholderia Phytofirmans LMG 22487
n/a
Blom et al., 2011
Bacteria
Burkholderia Pyrrocinia LMG 21822
n/a
Blom et al., 2011
Bacteria
Burkholderia Sacchari LMG 19450
n/a
Blom et al., 2011
Bacteria
Burkholderia Sordidicola LMG 22029
n/a
Blom et al., 2011
Bacteria
Burkholderia Terricola LMG 20594
n/a
Blom et al., 2011
Bacteria
Burkholderia Thailandensis LMG 20219
n/a
Blom et al., 2011
Bacteria
Burkholderia Xenovorans LMG 21463
n/a
Blom et al., 2011
Bacteria
Cellulomonas Uda
n/a
Blom et al., 2011
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Citrobacter Freundii
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Citrobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Corynebacterium Accolens V12028
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Jeikeum V12131
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Jeikeum V12209
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Minutissimum ATCC 23348
clinical isolate,trunk of adult female
Lemfack et al. 2016
Bacteria
Corynebacterium Striatum RV2
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Striatum V6894
clinical isolate
Lemfack et al. 2016
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
Dickschat et al., 2005_3
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Enterobacter Agglomerans
Robacker and Lauzon 2002
Bacteria
Enterobacter Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Escherichia Coli ATCC43895
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Bacteria
Escherichia Coli OP50
n/a
Blom et al., 2011
Bacteria
Escherichia Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Klebsiella Pneumoniae
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Klebsiella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Lactobacillus Casei NCIB 8010
n/a
Tracey and Britz, 1989
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
Tracey and Britz, 1989
Bacteria
Lactococcus Lactis DSM 20202
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos B66
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 19
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 30
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 36
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 37D
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 7B
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20252
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20255
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20257
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos Lc5x
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
Tracey and Britz, 1989
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Marine Streptomycete (isolate B6007)
n/a
Stritzke et al., 2004
Bacteria
Mycobacterium Bovis
n/a
MCNerney et al., 2016
Bacteria
Myxobacterium Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Pediococcus Damnosus DSM 20331
n/a
Tracey and Britz, 1989
Bacteria
Pseudomonas Fluorescens WCS 417r
n/a
Blom et al., 2011
Bacteria
Roseobacter Clade
n/a
Schulz and Dickschat, 2007
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Bacteria
Serratia Entomophilia A1MO2
n/a
Blom et al., 2011
Bacteria
Serratia Marcescens Db11
n/a
Weise et al., 2014
Bacteria
Serratia Marcescens MG1
n/a
Blom et al., 2011
Bacteria
Serratia Odorifera DSM 4582
n/a
Weise et al., 2014
Bacteria
Serratia Plymuthica 4Rx13
n/a
Weise et al., 2014
Bacteria
Serratia Plymuthica HRO-C48
n/a
Blom et al., 2011
Bacteria
Serratia Plymuthica IC14
n/a
Blom et al., 2011
Bacteria
Serratia Proteamaculans 568
n/a
Weise et al., 2014
Bacteria
Serratia Proteamaculans B5a
n/a
Blom et al., 2011
Bacteria
Staphylococcus Schleiferi DSMZ 4807
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi H34
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri ATCC 29061
Southernflying squirrel skin
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri H4286
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri OR
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri V405
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri Y
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
n/a
Blom et al., 2011
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Dickschat et al., 2005_5
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Bacteria
Streptomyces Albidoflavus AMI 246
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Antibioticus CBS 659.68
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Diastatochromogenes ETH 18822
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Griseus ATCC 23345
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Griseus IFO 13849
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hirsutus ATCC 19773
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hirsutus ETH 1666
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hygroscopicus ATCC 27438
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hygroscopicus IFO 13255
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Murinus DSM 40091
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Olivaceus ETH 6445
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Olivaceus ETH 7437
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Spp. AMI 240
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Thermoviolaceus CBS 111.62
n/a
Schoeller et al., 2002
Bacteria
Urkholderia Kururiensis LMG 19447
Rhizosphere
Blom et al., 2011
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
n/a
Weise et al., 2012
Fungi
Aspergillus Ustus
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Aureobasidium Pullulans FN868849
apples
Davis et al. 2012
Fungi
Aureobasidium Pullulans FN868851
attracts wasps
isolated from apples (with lepidopteran orchard pests)
Davis et al., 2012
Fungi
Fusarium Sp
Pierce et al. 1991
Fungi
Penicillium Corymbiferum
Pierce et al. 1991
Fungi
Penicillium Polonicum
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Periconia Britannica
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Saccharomyces Cerevisiae
grape vine
Becher et al. 2012
Fungi
Saccharomyces Cerevisiae CR1
control citrus black spot disease
fermentation processes
Toffano et al. 2017
Fungi
Scolulariopsis Brevicaulis
Pierce et al. 1991
Fungi
Trichoderma Atroviride
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Tuber Aestivum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Borchii
Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism
Splivallo et al., 2007
Fungi
Tuber Indicum
Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism
Splivallo et al., 2007
Fungi
Tuber Melanosporum
Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism
Splivallo et al., 2007
Fungi
Tuber Mesentericum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Verticillium Longisporum
collection TU Graz
Rybakova et al. 2017
Bacteria
Branhamella Catatthalis
clinic
Preti., 2009
Bacteria
Stenotrophomonas Maltophilia
clinic
Preti., 2009
Bacteria
Streptococcus Pneumoniae
clinic
Preti., 2009
Fungi
Hansenula Holstii
whole beetles, beetle guts, loblolly pine
Brand et al. 1977
Bacteria
Bacillus Simplex
n/a
Gu et al., 2007
Bacteria
Bacillus Subtilis
n/a
Gu et al., 2007
Bacteria
Bacillus Weihenstephanensis
n/a
Gu et al., 2007
Bacteria
Microbacterium Oxydans
n/a
Gu et al., 2007
Bacteria
Serratia Marcescens
n/a
Gu et al., 2007
Bacteria
Stenotrophomonas Maltophilia
n/a
Gu et al., 2007
Bacteria
Streptomyces Lateritius
n/a
Gu et al., 2007
Bacteria
Pseudomonas Simiae AU
na
rhizosphere of a soybean field in the province of Rajasthan, India
Vaishnav et al., 2016
Bacteria
Staphylococcus Sciuri
na
from the gut flora of pea aphid Acyrthosiphon pisum honeydew
Leroy et al., 2011
Fungi
Phoma Sp.
n/a
Strobel et al., 2014
Fungi
Phomopsis Sp.
na
endophyte of Odontoglossum sp.
Singh et al., 2011
Bacteria
Serratia Plymuthica 3Re4-18
n/a
Kai et al., 2007
Bacteria
Serratia Plymuthica HRO-C48
n/a
Kai et al., 2007
Bacteria
Staphylococcus Epidermidis 2P3-18
n/a
Kai et al., 2007
Bacteria
Stenotrophomonas Rhizophila P69
n/a
Kai et al., 2007
Fungi
Tuber Aestivum
n/a
T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region
Cullere et al., 2010
Fungi
Tuber Melanosporum
n/a
T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region
Cullere et al., 2010
Bacteria
Enterobacter Cloacae
n/a
Arnold and Senter, 1998
Bacteria
Proteus Hauseri JN092591
Nematicidal activity
cow dung
XU et al., 2015
Bacteria
Pseudomonas Aeruginosa
n/a
Arnold and Senter, 1998
Bacteria
Wautersiella Falsenii AM238687
Nematicidal activity
cow dung
XU et al., 2015
Fungi
Phellinus Sp.
n/a
Stotzky and Schenk, 1976
Fungi
Tuber Aestivum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Fungi
Tuber Melanosporum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Fungi
Ampelomyces Sp. F-a-3
na
na
Naznin et al., 2014
Fungi
Ascocoryne Sarcoides NRRL 50072
n/a
Mallette et al. 2012
Fungi
Candida Sake
King George Island, South Shetland Islands, Antarctica
Arrarte et al. 2017
Fungi
Hypoxylon Antochroum Blaci
na
endophytic in Bursera lancifolia
Ulloa-BenÃtez et al., 2016
Fungi
Muscodor Albus CZ-620
n/a
Corcuff et al., 2011
Fungi
Phoma Sp. GS8-3
na
na
Naznin et al., 2014
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
Fungi
Trichoderma Atroviride
Crutcher et al., 2013
Fungi
Trichoderma Atroviride ATCC 74058
n/a
Stoppacher et al., 2010
Fungi
Trichoderma Reesei
Crutcher et al., 2013
Fungi
Trichoderma Virens
Crutcher et al., 2013
Fungi
Xylaria Sp.
na
Haematoxylon brasiletto, Morelos, Mexico
Sánchez-Ortiz et al., 2016
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Staphylococcus Aureus
blood/choclate agar
GC-Ms flame photometric detector
no
Bacteria
Staphylococcus Aureus
Blood agar/chocolate blood aga
HS-SPME/GC-MS
Fungi
Aspergillus Sp.
no
Fungi
Chaetomium Globosum
no
Fungi
Fusarium Sp.
no
Fungi
Hypoxylon Anthochroum
no
Fungi
Lasiodiplodia Theobromae
no
Fungi
Penicillium Spp
no
Fungi
Trichoderman Sp.
no
Fungi
Tuber Spp
no
Bacteria
Arctic Bacterium
n/a
n/a
Bacteria
Bacillus Cereus B-569
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Andropogonis LMG 2129
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caledonica LMG 19076
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caribensis LMG 18531
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caryophylli LMG 2155
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Cepacia LMG 1222
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Cepacia LMG 1222 358
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Yes
Bacteria
Burkholderia Fungorum LMG 16225
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Gladioli LMG 2216
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Glumae LMG 2196
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Graminis LMG 18924
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Hospita LMG 20598
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Kururiensis LMG 19447
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Lata LMG 6993
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phenazinium LMG 2247
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phenoliruptrix LMG 22037
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phytofirmans LMG 22487
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Pyrrocinia LMG 21822
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Sacchari LMG 19450
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Sordidicola LMG 22029
Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Terricola LMG 20594
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Thailandensis LMG 20219
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Xenovorans LMG 21463
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Cellulomonas Uda
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Citrobacter Freundii
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Citrobacter Sp.
n/a
n/a
Bacteria
Corynebacterium Accolens V12028
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Jeikeum V12131
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Jeikeum V12209
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Minutissimum ATCC 23348
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Striatum RV2
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Striatum V6894
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Enterobacter Agglomerans
no
Bacteria
Enterobacter Spp.
n/a
n/a
Bacteria
Escherichia Coli ATCC43895
TS broth
GC-MS Super Q
no
Bacteria
Escherichia Coli OP50
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Escherichia Sp.
n/a
n/a
Bacteria
Klebsiella Pneumoniae
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Klebsiella Sp.
n/a
n/a
Bacteria
Lactobacillus Casei NCIB 8010
n/a
n/a
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
n/a
Bacteria
Lactococcus Lactis DSM 20202
n/a
n/a
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
n/a
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
n/a
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
n/a
Bacteria
Leuconostoc Oenos B66
n/a
n/a
Bacteria
Leuconostoc Oenos 19
n/a
n/a
Bacteria
Leuconostoc Oenos 30
n/a
n/a
Bacteria
Leuconostoc Oenos 36
n/a
n/a
Bacteria
Leuconostoc Oenos 37D
n/a
n/a
Bacteria
Leuconostoc Oenos 7B
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20252
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20255
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20257
n/a
n/a
Bacteria
Leuconostoc Oenos Lc5x
n/a
n/a
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Marine Streptomycete (isolate B6007)
n/a
n/a
Bacteria
Mycobacterium Bovis
Loewenstein-Jensen media
Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria
Myxobacterium Spp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Pediococcus Damnosus DSM 20331
n/a
n/a
Bacteria
Pseudomonas Fluorescens WCS 417r
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Roseobacter Clade
n/a
n/a
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Serratia Entomophilia A1MO2
LB, MR-VP and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Marcescens Db11
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Marcescens MG1
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Odorifera DSM 4582
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Plymuthica 4Rx13
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Plymuthica HRO-C48
MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Plymuthica IC14
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Proteamaculans 568
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Proteamaculans B5a
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Staphylococcus Schleiferi DSMZ 4807
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi H34
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri ATCC 29061
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri H4286
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri OR
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri V405
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri Y
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Xylosus
n/a
n/a
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
LB, MR-VP and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Streptomyces Albidoflavus AMI 246
n/a
n/a
Bacteria
Streptomyces Antibioticus CBS 659.68
n/a
n/a
Bacteria
Streptomyces Diastatochromogenes ETH 18822
n/a
n/a
Bacteria
Streptomyces Griseus ATCC 23345
n/a
n/a
Bacteria
Streptomyces Griseus IFO 13849
n/a
n/a
Bacteria
Streptomyces Hirsutus ATCC 19773
n/a
n/a
Bacteria
Streptomyces Hirsutus ETH 1666
n/a
n/a
Bacteria
Streptomyces Hygroscopicus ATCC 27438
n/a
n/a
Bacteria
Streptomyces Hygroscopicus IFO 13255
n/a
n/a
Bacteria
Streptomyces Murinus DSM 40091
n/a
n/a
Bacteria
Streptomyces Olivaceus ETH 6445
n/a
n/a
Bacteria
Streptomyces Olivaceus ETH 7437
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Bacteria
Streptomyces Spp. AMI 240
n/a
n/a
Bacteria
Streptomyces Thermoviolaceus CBS 111.62
n/a
n/a
Bacteria
Urkholderia Kururiensis LMG 19447
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Yes
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
NBII
Closed airflow-system/GC-MS and PTR-MS
Fungi
Aspergillus Ustus
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Aureobasidium Pullulans FN868849
Sabouraud dextrose agar
GC-MS
yes
Fungi
Aureobasidium Pullulans FN868851
Sabouraud Dextrose Agar
GC/FID
Yes
Fungi
Fusarium Sp
GC-FID
yes
Fungi
Penicillium Corymbiferum
GC-FID
yes
Fungi
Penicillium Polonicum
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Periconia Britannica
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Saccharomyces Cerevisiae
synthetic minimal medium
GC-MS, EI
yes
Fungi
Saccharomyces Cerevisiae CR1
YEPDA
GC/MS
no
Fungi
Scolulariopsis Brevicaulis
GC-FID
yes
Fungi
Trichoderma Atroviride
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Tuber Aestivum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Borchii
n/a
n/a
Fungi
Tuber Indicum
n/a
n/a
Fungi
Tuber Melanosporum
n/a
n/a
Fungi
Tuber Mesentericum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Verticillium Longisporum
potato dextrose agar (PDA), Czapek Dox liquid culture
GC-MS / SPME
no
Bacteria
Branhamella Catatthalis
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Stenotrophomonas Maltophilia
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Streptococcus Pneumoniae
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Fungi
Hansenula Holstii
PYG
GC-MS
no
Bacteria
Bacillus Simplex
n/a
n/a
Bacteria
Bacillus Subtilis
n/a
n/a
Bacteria
Bacillus Weihenstephanensis
n/a
n/a
Bacteria
Microbacterium Oxydans
n/a
n/a
Bacteria
Serratia Marcescens
n/a
n/a
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Streptomyces Lateritius
n/a
n/a
Bacteria
Pseudomonas Simiae AU
Nutrient broth; King's B agar
GC/MS
No
Bacteria
Staphylococcus Sciuri
877 liquid medium
SPME-GC/MS
Fungi
Phoma Sp.
n/a
Solid phase microextraction (SPME)
Fungi
Phomopsis Sp.
PDA medium
SPME-GC/MS
Yes
Bacteria
Serratia Plymuthica 3Re4-18
n/a
n/a
Bacteria
Serratia Plymuthica HRO-C48
n/a
n/a
Bacteria
Staphylococcus Epidermidis 2P3-18
n/a
n/a
Bacteria
Stenotrophomonas Rhizophila P69
n/a
n/a
Fungi
Tuber Aestivum
n/a
Gas chromatography-olfactometry (GC-O)
Fungi
Tuber Melanosporum
n/a
Gas chromatography-olfactometry (GC-O)
Bacteria
Enterobacter Cloacae
HS-SPME/GC-MS
Bacteria
Proteus Hauseri JN092591
LB liquid
SPME-GC/MS
Bacteria
Pseudomonas Aeruginosa
HS-SPME/GC-MS
Bacteria
Wautersiella Falsenii AM238687
LB liquid
SPME-GC/MS
Fungi
Phellinus Sp.
n/a
n/a
Fungi
Tuber Aestivum
n/a
n/a
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Fungi
Ampelomyces Sp. F-a-3
na
SPME-GC/MS
No
Fungi
Ascocoryne Sarcoides NRRL 50072
Minimal medium
PTR-MS and SPME GC-MS
Fungi
Candida Sake
Yeast Nitrogen base with 1% pectin
SPME / GCMS
no
Fungi
Hypoxylon Antochroum Blaci
PDA/WA + 500 mg l^-1 Chloramphenicol
SPME-GC/MS
Yes
Fungi
Muscodor Albus CZ-620
n/a
Headspace sampler/GC-MS
Fungi
Phoma Sp. GS8-3
na
SPME-GC/MS
No
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
Fungi
Trichoderma Atroviride
Potato dextrose agar
HS-SPME/GC-MS
no
Fungi
Trichoderma Atroviride ATCC 74058
Potato dextrose agar
HS-SPME/GC-MS
Fungi
Trichoderma Reesei
Potato dextrose agar
HS-SPME/GC-MS
no
Fungi
Trichoderma Virens
Potato dextrose agar
HS-SPME/GC-MS
no
Fungi
Xylaria Sp.
PDA medium
SPME-GC/MS
Yes
2-methylpropanoic Acid
Mass-Spectra
Compound Details
Synonymous names
Dimethylacetate
Isobuttersaeure
Isobutyricacid
alpha-Methylpropanoate
alpha-Methylpropionate
Isobutanoate
Dimethylacetic acid
Isobutyrate
Isopropylformic acid
Kyselina isomaselna
methylpropionic acid
a-Methylpropanoate
a-Methylpropionate
alpha-Methylpropanoic acid
alpha-Methylpropionic acid
KQNPFQTWMSNSAP-UHFFFAOYSA-N
2-Methylpropionsaeure
Isobutanoic acid
ISOBUTYRIC ACID
isopropyl carboxylic acid
a-Methylpropanoic acid
a-Methylpropionic acid
NATURAL ISOBUTYRIC ACID
alpha-isobutyric acid
ALQ
ISB
iso-Butyrate
2-Propanecarboxylic acid
i-butyrate
Isobutyric acid, analytical standard
Nat.Isobutyric Acid
1iup
2-Methylpropanoic acid
2-Methylpropionic acid
AC1L1MVA
AC1Q5RPW
Iso-butyric acid
i-Butyric acid
.alpha.-Methylpropanoic acid
.alpha.-Methylpropionic acid
iso-C3H7COOH
2-methyl propanoic acid
2-methyl-propanoic acid
2-METHYL-PROPIONIC ACID
Kyselina isomaselna [Czech]
AC1Q1O87
Cenex RP b2
GTPL1060
Isobutyric acid (natural)
K400
KSC489M7N
Tenox EBP 2
Tenox IBP 2
Tenox IBP-2
2,2-dimethylacetic acid
Acetic acid, dimethyl-
UN2529
CTK3I9676
HMDB01873
I0103
2-Methyl Propionic Acic, Natural
ACMC-209ph0
CHEMBL108778
DB02531
Isobutyric acid, 99%
Methylpropanoic acid, 2-
NSC62780
Propanoic acid,2-methyl-
RP18490
WLN: QVY1&1
8LL210O1U0
bmse000439
C02632
HSDB 5228
ZINC901420
BBL011415
DTXSID4021636
Isobutyric acid, certified reference material, TraceCERT(R)
LS-2857
OR034208
OR249586
OR281996
OR342159
STL146521
Tenox IBP-2 Grain Pr
UN 2529
CHEBI:16135
DSSTox_CID_1636
UNII-8LL210O1U0
AN-23989
ANW-37282
Caswell No. 503AA
DSSTox_GSID_21636
KB-77935
NSC 62780
NSC-62780
Propanoic acid, 2-methyl-
Propionic acid, 2-methyl-
SC-23341
BB_SC-6843
DSSTox_RID_76250
LMFA01020071
MFCD00002658
AI3-24260
RTR-032122
Tenox IBP-2 Grain Pr.
TR-032122
AKOS000118733
EPA Pesticide Chemical Code 101502
BRN 0635770
FEMA No. 2222
FT-0625068
79-31-2
I14-10607
Z955123672
ETHYL, 1-CARBOXY-1-METHYL-
Tox21_201207
F2191-0099
PROPOXY, 2-METHYL-1-OXO-
CAS-79-31-2
Isobutyric acid, >=99%, FCC, FG
2597-39-9
MCULE-7783770647
NCGC00248957-01
NCGC00258759-01
EINECS 201-195-7
Isobutyric acid [UN2529] [Flammable liquid]
Isobutyric acid, natural, >=99%, FCC, FG
MolPort-001-783-185
996-30-5 (hydrochloride salt)
11047-EP2269610A2
11047-EP2270003A1
11047-EP2272841A1
11047-EP2275401A1
11047-EP2277848A1
11047-EP2289510A1
11047-EP2295055A2
11047-EP2298763A1
11047-EP2298772A1
11047-EP2308839A1
11047-EP2308858A1
11047-EP2311453A1
11047-EP2311816A1
11047-EP2311817A1
11047-EP2311822A1
11047-EP2316457A1
11047-EP2316458A1
11047-EP2316825A1
11047-EP2316826A1
11047-EP2316827A1
11047-EP2316828A1
11047-EP2371803A1
11047-EP2374538A1
11047-EP2374787A1
11047-EP2377843A1
88696-EP2287158A1
88696-EP2289876A1
88696-EP2295411A1
88696-EP2298777A2
88696-EP2305825A1
Isobutyric acid [UN2529] [Flammable liquid]
533-90-4 (calcium salt)
19455-20-0 (potassium salt)
22228-82-6 (ammonium salt)
Isobutyric acid, puriss. p.a., >=99.5%
4-02-00-00843 (Beilstein Handbook Reference)
InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6
IUPAC name
2-methylpropanoic acid
SMILES
CC(C)C(=O)O
Inchi
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
Formula
(CH
3
)
2
CHCOOH
PubChem ID
6590
Molweight
88.106
LogP
1.02
Atoms
14
Bonds
13
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Acids
carboxylic acids
mVOC Specific Details
Volatilization
A pKa of 4.84(1) indicates isobutyric 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). Isobutyric acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.81 mm Hg(3).
Literature:
(1) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (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 & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of isobutyric acid is estimated as 77(SRC), using a log Kow of 0.94(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isobutyric acid is expected to have high mobility in soil. The pKa of isobutyric acid is 4.84(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) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (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
1.81 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 180481
MS-MS Spectrum 1763 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 1764 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5529 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 5530 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 180480
MS-MS Spectrum 180482
MS-MS Spectrum 5527 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 1762 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5531 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 178164
MS-MS Spectrum 178165
MS-MS Spectrum 5528 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 178166
1D-NMR-Links
1D NMR Spectrum 3986
1D NMR Spectrum 5010
1D NMR Spectrum 5011
1D NMR Spectrum 4270
1D NMR Spectrum 1771 - Varian 500 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Staphylococcus Aureus
n/a
Preti et. al., 2009
Bacteria
Serratia Spp. B2675
n/a
Bruce et al., 2004
Bacteria
Serratia Spp. B675
n/a
Bruce et al., 2004
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
Bacteria
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.
Hinton and Hume, 1995
Bacteria
Veillonella Spp.
Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.
Hinton and Hume, 1995
Bacteria
Bacteroides Distasonis
n/a
Wiggins et al., 1985
Bacteria
Bacteroides Fragilis
clinical exudates
Julak et al. 2003
Bacteria
Bacteroides Pyogenes
clinical exudates
Julak et al. 2003
Bacteria
Bacteroides Thetaiotamicron
n/a
Wiggins et al., 1985
Bacteria
Bacteroides Vulgatus
n/a
Wiggins et al., 1985
Bacteria
Clostridium Bifermentans
clinical exudates
Julak et al. 2003
Bacteria
Clostridium Difficile
clinical exudates
Julak et al. 2003
Bacteria
Clostridium Perfringens
clinical exudates
Julak et al. 2003
Bacteria
Clostridium Ramosum
clinical exudates
Julak et al. 2003
Bacteria
Clostridium Septicum
clinical exudates
Julak et al. 2003
Bacteria
Clostridium Sp.
n/a
Stotzky and Schenk, 1976
Bacteria
Clostridium Sporogenes
n/a
Wiggins et al., 1985
Bacteria
Enterobacter Cloacae
clinical exudates
Julak et al. 2003
Bacteria
Eubacterium Lentum
clinical exudates
Julak et al. 2003
Bacteria
Peptococcus Niger
clinical exudates
Julak et al. 2003
Bacteria
Peptostreptococcus Anaerobicus
clinical exudates
Julak et al. 2003
Bacteria
Peptostreptococcus Asaccharolyticus
clinical exudates
Julak et al. 2003
Bacteria
Peptostreptococcus Prevotii
clinical exudates
Julak et al. 2003
Bacteria
Porphyromonas Gingivalis FDC381
n/a
Kurita-Ochiai et al., 1995
Bacteria
Porphyromonas Gingivalis W83
n/a
Kurita-Ochiai et al., 1995
Bacteria
Prevotella Intermedia ATCC 25261
n/a
Kurita-Ochiai et al., 1995
Bacteria
Prevotella Loescheii ATCC 15930
n/a
Kurita-Ochiai et al., 1995
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Fungi
Boletus Variegatus
n/a
Stotzky and Schenk, 1976
Fungi
Muscodor Albus
Ezra et al. 2004
Fungi
Penicillium Spp
Ezra et al. 2004
Fungi
Polysporus Sulfureus
Ezra et al. 2004
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Bacteria
Clostridium Difficile
outbreak 2006 UK
Rees et al 2016
Fungi
Muscodor Crispans
n/a
Mitchell et al., 2010
Fungi
Muscodor Albus CZ-620
n/a
Corcuff et al., 2011
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Staphylococcus Aureus
Blood agar/chocolate blood aga
HS-SPME/GC-MS
Bacteria
Serratia Spp. B2675
n/a
n/a
Bacteria
Serratia Spp. B675
n/a
n/a
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
Bacteria
Bacteroides Fragilis
n/a
n/a
Bacteria
Veillonella Spp.
n/a
n/a
Bacteria
Bacteroides Distasonis
n/a
n/a
Bacteria
Bacteroides Fragilis
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Bacteroides Pyogenes
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Bacteroides Thetaiotamicron
n/a
n/a
Bacteria
Bacteroides Vulgatus
n/a
n/a
Bacteria
Clostridium Bifermentans
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Clostridium Difficile
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Clostridium Perfringens
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Clostridium Ramosum
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Clostridium Septicum
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Clostridium Sp.
n/a
n/a
Bacteria
Clostridium Sporogenes
n/a
n/a
Bacteria
Enterobacter Cloacae
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Eubacterium Lentum
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Peptococcus Niger
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Peptostreptococcus Anaerobicus
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Peptostreptococcus Asaccharolyticus
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Peptostreptococcus Prevotii
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Porphyromonas Gingivalis FDC381
n/a
n/a
Bacteria
Porphyromonas Gingivalis W83
n/a
n/a
Bacteria
Prevotella Intermedia ATCC 25261
n/a
n/a
Bacteria
Prevotella Loescheii ATCC 15930
n/a
n/a
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Fungi
Boletus Variegatus
n/a
n/a
Fungi
Muscodor Albus
no
Fungi
Penicillium Spp
no
Fungi
Polysporus Sulfureus
no
Bacteria
Staphylococcus Xylosus
n/a
n/a
Bacteria
Clostridium Difficile
brain heart infusion
GCxGC-TOF-MS
yes
Fungi
Muscodor Crispans
potato dextrose agar
SPME-GC-MS
Fungi
Muscodor Albus CZ-620
n/a
Headspace sampler/GC-MS
2-methylbutanoic Acid
Mass-Spectra
Compound Details
Synonymous names
Ethylmethylacetate
Methylbutyricacid
Ethylmethylacetic acid
Methylethylacetic acid
cavity conditioner
Methylbutyric acid
WLAMNBDJUVNPJU-UHFFFAOYSA-N
alpha-Methylbutyric acid
GC Conditioner
2-Ethylpropionate
2-Methylbutyrate
2-methylbutans
Active valeric acid
Methyl butyric acid
2-Ethylpropionic acid
2-Methylbutanoic acid
AC1Q5RQD
alpha-methyl butyric Acid
2-Methybutyric acid
2-METHYLBUTYRIC ACID
DL-2-Methylbutyrate
ethyl methyl acetic acid
NATURAL 2-METHYLBUTYRIC ACID
2-Methyl Butyrate
AC1L1QQ8
AC1Q2S2W
ACMC-20apgr
butane-2-carboxylic acid
Valeric acid, active
.alpha.-Methylbutyric acid
2-methyl-butanoic acid
2-Methylbutyric acid, analytical standard
DL-2-Methylbutyric acid
PAA170
PAA20 cpd
PAA60 cpd
2-Methyl butyric acid
2-methyl-butyric acid
Carbomer 941
carbomer-934
Carbopol 910
Carbopol 934
Carbopol 974P
KSC174S5L
Pemulen TR-1
Pemulen TR-2
2-Methyl-Butyric Acid Anion
Butanoic acid, methyl-
D-2-Methyl Butyrate
DL-2-Methy Butyrate
NSC7304
SCHEMBL49960
Carbomer 1342
Carbopol 1342
CTK0H4955
DL-ALPHA-METHYL-N-BUTYRIC ACID
HMDB02176
M0181
Butanoicacid, 2-methyl-
D-2-Methyl Butyric acid
DL-2-Methy Butyric acid
RP18771
VC31128
2-Methylbutyric acid (natrual)
C18319
HMS2270O06
LTBB002136
AM802977
CHEMBL1160012
DTXSID5021621
LS-2915
NSC 7304
NSC-7304
OR129719
OR129720
OR206578
2-METHYLBUTANOIC ACID (DL)
2-Methylbutyric acid (VAN)
A811487
CHEBI:37070
DSSTox_CID_1621
Nat. 2-Methyl Butyric Acid
2-Methylbutyric acid, 98%
AB1011869
AK-77434
AN-21587
AN-22760
AN-49786
ANW-16971
Butanoic acid, 2-methyl-
DSSTox_GSID_21621
KB-25100
LS-14739
Polymer of acrylic acid, cross-linked with allyl ethers of pentaerythritol
SC-22738
TRA0047814
Butyric acid, 2-methyl-
DSSTox_RID_76241
LMFA01020072
MFCD00002669
AI3-24202
CS-W001942
DB-003300
KB-231694
RTR-032178
RTR-033536
ST24028102
TR-032178
TR-033536
(1)-2-Methylbutyric acid
AKOS000121120
AKOS016843247
Carbomer 934 [USAN]
Carbomer 934p [USAN]
Carbomer 940 [USAN]
I04-0220
J-509893
Polymer of acrylic acid, cross-linked with allyl ethers of sucrose or pentaerythritol
(+)-2-methylbutanoic acid
(RS)-2-methyl-butyric acid
BRN 1098537
FEMA No. 2695
FT-0604458
FT-0605255
FT-0671578
MLS001055480
SMR000112113
I04-12788
Polymer of 2-propenoic acid, cross-linked with allyl ethers of pentaerythritol
2-Methylbutyric acid, >=98%, FG
Tox21_201807
Tox21_303584
116-53-0
600-07-7
F0001-0289
Z1245580532
Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose or pentaerythritol
MCULE-5615925204
NCGC00090971-01
NCGC00090971-02
NCGC00257513-01
NCGC00259356-01
Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose
(+/-)-2-Methylbutyrate
2-Methylbutyric acid; ( inverted exclamation markA)-2-Methylbutyric acid
CAS-116-53-0
EINECS 204-145-2
EINECS 209-982-7
(+/-)-2-Methylbutyric acid
MolPort-001-779-742
MolPort-039-193-764
Butyric acid, 2-methyl- (6CI,8CI)
(.+/-.)-2-Methylbutanoic acid
Butanoic acid, 2-methyl-, (S)-
Polymer of acrylic acid, cross-linked with allyl ethers of pentaerythritol. Molecular weight is approximately 750,000
4-02-00-00889 (Beilstein Handbook Reference)
Butanoic acid, 2-methyl-, (+ -)
Polymer of acrylic acid, cross-linked with allyl ethers of sucrose or pentaerythritol. Molecular weight is approximately 3,000,000
(+/-)-2-Methylbutyric acid, natural, >=98%, FG
Polymer of acrylic acid, cross-linked with allyl ethers of sucrose. Molecular weight is approximately 3,000,000
The viscosity of a neutralized 1.0 percent aqueous dispersion of Carbomer 1342 is between 9,500 and 26,500 centipoises
IUPAC name
2-methylbutanoic acid
SMILES
CCC(C)C(=O)O
Inchi
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
Formula
C
5
H
1
0
O
2
PubChem ID
8314
Molweight
102.133
LogP
1.46
Atoms
17
Bonds
16
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Acids
carboxylic acids
esters
mVOC Specific Details
MS-Links
MS-MS Spectrum 12477
MS-MS Spectrum 19149
MS-MS Spectrum 19148
MS-MS Spectrum 17364
MS-MS Spectrum 10693
MS-MS Spectrum 19150
MS-MS Spectrum 12476
MS-MS Spectrum 12478
MS-MS Spectrum 17363
MS-MS Spectrum 6341 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 10691
MS-MS Spectrum 17365
MS-MS Spectrum 10692
1D-NMR-Links
1D NMR Spectrum 1860 - Varian 500 MHz 1H NMR
1D NMR Spectrum 3810
1D NMR Spectrum 4075
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Staphylococcus Aureus
n/a
Preti et. al., 2009
Bacteria
Serratia Spp. B675
n/a
Bruce et al., 2004
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
Bacteria
Staphylococcus Aureus
n/a
Hettinga et al., 2008
Bacteria
Clostridium Difficile
outbreak 2006 UK
Rees et al 2016
Bacteria
Lactobacillus Paracasei LSL 248
na
na
PogaÄić et al., 2016
Bacteria
Staphylococcus Aureus
National collection of type cultures (NCTC) UK
Tait et al., 2014
Bacteria
Staphylococcus Epidermidis
DSMZ
Verhulst et al. 2010
Bacteria
Staphylococcus Sciuri
attract Episyrphus balteatus; induced E. balteatus oviposition
from the gut flora of pea aphid Acyrthosiphon pisum honeydew
Leroy et al., 2011
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Fungi
Aspergillus Ustus
Polizzi et al., 2012
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Dickschat et al., 2005_5
Fungi
Muscodor Albus
Ezra et al. 2006
Fungi
Penicillium Spp
Ezra et al. 2006
Fungi
Polysporus Sulfureus
Ezra et al. 2006
Bacteria
Corynebacterium Striatum RV2
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Striatum V6894
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Epidermidis ATCC 12228
Lemfack et al. 2016
Bacteria
Staphylococcus Epidermidis ATCC 14990
clinical isolate,nose
Lemfack et al. 2016
Bacteria
Staphylococcus Epidermidis DSM 3269
clinical isolate,catheter
Lemfack et al. 2016
Bacteria
Staphylococcus Epidermidis RP62A
clinical isolate,catheter
Lemfack et al. 2016
Bacteria
Staphylococcus Haemolyticus CCM 2729
clinical isolate,human skin
Lemfack et al. 2016
Bacteria
Staphylococcus Intermedius 9S
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Saccharolyticus B5709
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi DSMZ 4807
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi H34
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi V431
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri ATCC 29061
Southernflying squirrel skin
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri H4286
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri OR
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri V405
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri Y
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Warneri CCM 2730
clinical isolate,human skin
Lemfack et al. 2016
Bacteria
Collimonas Pratensis TER91
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Mycobacterium Bovis
n/a
MCNerney et al., 2018
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Staphylococcus Aureus
Blood agar/chocolate blood aga
HS-SPME/GC-MS
Bacteria
Serratia Spp. B675
n/a
n/a
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
Bacteria
Staphylococcus Aureus
Milk
HS-SPME/GC-MS
Bacteria
Clostridium Difficile
brain heart infusion
GCxGC-TOF-MS
yes
Bacteria
Lactobacillus Paracasei LSL 248
curd-based broth medium
GC/MS
Yes
Bacteria
Staphylococcus Aureus
blood/choclate agar
GC-Ms flame photometric detector
no
Bacteria
Staphylococcus Epidermidis
CLSA, charcoal, GC-MS
no
Bacteria
Staphylococcus Sciuri
874 liquid medium
SPME-GC/MS
Bacteria
Staphylococcus Xylosus
n/a
n/a
Fungi
Aspergillus Ustus
malt extract agar (MEA), wallpaper, plasterboard
SPME/GC-MS
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Fungi
Muscodor Albus
no
Fungi
Penicillium Spp
no
Fungi
Polysporus Sulfureus
no
Bacteria
Corynebacterium Striatum RV2
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Striatum V6894
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Epidermidis ATCC 12228
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Epidermidis ATCC 14990
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Epidermidis DSM 3269
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Epidermidis RP62A
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Haemolyticus CCM 2729
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Intermedius 9S
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Saccharolyticus B5709
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi DSMZ 4807
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi H34
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi V431
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri ATCC 29061
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri H4286
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri OR
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri V405
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri Y
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Warneri CCM 2730
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Collimonas Pratensis TER91
sand containing artificial root exudates
GC/MS
No
Bacteria
Mycobacterium Bovis
Loewenstein-Jensen media
Headspace analyze / SIFT-MS and TD-GC-MS.
3-methylbutanoic Acid
Mass-Spectra
Compound Details
Synonymous names
Isovaleriansaeure
Isovalericacid
Isovalerianic
Isobutylformic acid
Isopropylacetic acid
isovalerate
Kyselina isovalerova
METHYLBUTANOIC ACID
GWYFCOCPABKNJV-UHFFFAOYSA-N
Isopentanoic acid
Isovalerianic acid
3-Methylbuttersaeure
b-Methylbutyrate
ISOVALERIC ACID
beta-Methylbutyric acid
Delphinic acid
NATURAL ISOVALERIC ACID
3-Methylbutyrate
b-Methylbutyric acid
Isobutyl formic acid
IVA
methyl butanoic acid
3-Methylbutyric
Isovaleric acid, analytical standard
3-Methylbutanoic acid
3-Methylbutyric acid|
iso-valeric acid
3-Methylbutyric acid
ACMC-1BMPI
Isopropyl Acetic Acid, natural
AC1L1V6N
iso-C4H9COOH
Kyselina isovalerova [Czech]
Methylbutanoic acid (Related)
3-methyl-butanoic acid
3,4-Diisovaleryl adrenaline
.beta.-Methylbutyric acid
3-methyl butyric acid
3-methyl-butyric acid
3-Methylbutyric acid: isopropyl-Acetate
AC1Q1P73
Isovaleric acid (natural)
KSC489M7P
S153
Acetic acid, isopropyl-
SCHEMBL43436
3-Methylbutyric acid: isopropyl-Acetic acid
CTK3I9677
HMDB00718
HSDB 629
3-methyl-n-butyric acid
CHEMBL568737
DB03750
Isovaleric acid, 99%
NSC62783
RP18769
STR08356
1BR7X184L5
bmse000373
C08262
ZINC388188
AK116943
BBL027399
BC677309
DTXSID5029182
LS-2386
OR025022
OR111348
OR376668
OR376669
STL146358
WLN: QV1Y1&1
CHEBI:28484
DSSTox_CID_9182
UNII-1BR7X184L5
AJ-20479
AN-21437
ANW-30978
Butanoic acid, 3-methyl-
DSSTox_GSID_29182
Isovaleric acid sodium salt (Salt/Mix)
KB-52997
NSC 62783
NSC-62783
SC-27287
TRA0072843
BB_NC-2309
Butyric acid, 3-methyl-
DSSTox_RID_78698
LMFA01020181
MFCD00002726
AI3-24132
FEMA Number: 3102
RTR-018005
ST24028594
TR-018005
AKOS000119861
J-522594
BRN 1098522
FEMA No. 3102
FT-0627533
I14-10601
Z955123492
Isovaleric acid, natural, >=98%, FG
Tox21_201604
503-74-2
F2191-0067
NA 1760 (Related)
Isovaleric acid, >=99%, FCC, FG
MCULE-5805071360
NCGC00249082-01
NCGC00259153-01
CAS-503-74-2
EINECS 207-975-3
35915-22-1
7050-EP2286915A2
7050-EP2287153A1
7050-EP2289892A1
7050-EP2292590A2
7050-EP2295417A1
7050-EP2301934A1
7050-EP2305656A1
7050-EP2305675A1
7050-EP2308509A1
7050-EP2308828A2
7050-EP2308848A1
7050-EP2308872A1
7050-EP2314585A1
7050-EP2316829A1
7050-EP2374791A1
MolPort-000-871-620
31567-EP2275401A1
31567-EP2277861A1
31567-EP2298763A1
31567-EP2308858A1
31567-EP2311816A1
31567-EP2311817A1
31567-EP2374790A1
66994-EP2298772A1
66994-EP2308839A1
Butanoic acid, 3-methyl-, (R)-
4-02-00-00895 (Beilstein Handbook Reference)
InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7
IUPAC name
3-methylbutanoic acid
SMILES
CC(C)CC(=O)O
Inchi
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
Formula
C
5
H
1
0
O
2
PubChem ID
10430
Molweight
102.133
LogP
1.21
Atoms
17
Bonds
16
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Acids
carboxylic acids
esters
mVOC Specific Details
Boiling Point
Degree
Reference
176.5 °C
PhysProp
176.5 DEG C @ 760 MM HG
Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-98
Volatilization
The Henry's Law constant for isovaleric acid was measured as 8.33X10-7 atm-cu m/mole(1). This value indicates that isovaleric acid will volatilize slowly from water surfaces(2,SRC). 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) is estimated as approximately 45 days(2,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) is estimated as approximately 330 days(2,SRC). In addition, a pKa of 4.78 for isovaleric acid(3) indicates that isovaleric acid will not significantly volatilize from water as it will exist predominately in the ionic form under environmental pHs(SRC). Isovaleric acid's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Isovaleric acid is not expected to volatilize from dry soil surfaces(SRC) based on a measured vapor pressure of 0.44 mm Hg(4).
Literature:
(1) Khan I, Brimblecombe P; J Aerosol Sci 23: S897-S900 (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Leung HW, Paustenbach DJ; Am J Ind Med 18: 714-23 (1990) (4) Yaws CL; Handbook of Vapor Pressure, Vol 2 C5 to C7 Compounds, Houston,TX: Gulf Publ Co. p. 387 (1994)
Soil Adsorption
The Koc of isovaleric acid is estimated as approximately 100(SRC), using a measured log Kow of 1.16(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that isovaleric acid is expected to have high mobility in soil(SRC).
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. 14 (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
0.44 mm Hg at 25 deg C
Yaws CL; Handbook of Vapor Pressure, Vol 2 C5 to C7 Compounds, Houston, TX: Gulf Publishing Co. p. 387 (1994)
MS-Links
MS-MS Spectrum 19655
MS-MS Spectrum 1005 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 19657
MS-MS Spectrum 12985
MS-MS Spectrum 4517 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 19656
MS-MS Spectrum 12984
MS-MS Spectrum 4518 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 4519 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4520 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 4516 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 12983
MS-MS Spectrum 1006 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 1007 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
1D-NMR-Links
1D NMR Spectrum 1260 - Bruker 400 MHz 13C NMR
1D NMR Spectrum 1497 - Varian 500 MHz 1H NMR
1D NMR Spectrum 5065
1D NMR Spectrum 4153
1D NMR Spectrum 3882
1D NMR Spectrum 5066
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Klebsiella Pneumoniae
n/a
Julak et al., 2003
Bacteria
Staphylococcus Aureus
n/a
Julak et al., 2003
Bacteria
Staphylococcus Aureus
milk of cows
Hettinga et al 2010
Bacteria
Escherichia Coli O157:H7
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2016
Bacteria
Serratia Spp. B2675
n/a
Bruce et al., 2004
Bacteria
Serratia Spp. B675
n/a
Bruce et al., 2004
Bacteria
Staphylococcus Aureus ATCC 6538
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2016
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
Bacteria
Burkholderia Andropogonis LMG 2129
n/a
Blom et al., 2011
Bacteria
Burkholderia Anthina LMG 20980
n/a
Blom et al., 2011
Bacteria
Burkholderia Caledonica LMG 19076
n/a
Blom et al., 2011
Bacteria
Burkholderia Caribensis LMG 18531
n/a
Blom et al., 2011
Bacteria
Burkholderia Caryophylli LMG 2155
n/a
Blom et al., 2011
Bacteria
Burkholderia Fungorum LMG 16225
n/a
Blom et al., 2011
Bacteria
Burkholderia Gladioli LMG 2216
n/a
Blom et al., 2011
Bacteria
Burkholderia Glathei LMG 14190
n/a
Blom et al., 2011
Bacteria
Burkholderia Glumae LMG 2196
n/a
Blom et al., 2011
Bacteria
Burkholderia Graminis LMG 18924
n/a
Blom et al., 2011
Bacteria
Burkholderia Lata LMG 22485
n/a
Blom et al., 2011
Bacteria
Burkholderia Pyrrocinia LMG 21822
n/a
Blom et al., 2011
Bacteria
Burkholderia Xenovorans LMG 21463
n/a
Blom et al., 2011
Bacteria
Cellulomonas Uda
n/a
Blom et al., 2011
Bacteria
Escherichia Coli
n/a
Tait et al., 2014
Bacteria
Escherichia Coli OP50
n/a
Blom et al., 2011
Bacteria
Klebsiella Pneumoniae
n/a
Tait et al., 2014
Bacteria
Lactobacillus Paracasei LSL 248
na
na
PogaÄić et al., 2016
Bacteria
Pseudomonas Chlororaphis
n/a
Blom et al., 2011
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Bacteria
Serratia Plymuthica IC14
n/a
Blom et al., 2011
Bacteria
Staphylococcus Aureus
n/a
Tait et al., 2014
Bacteria
Staphylococcus Epidermidis
DSMZ
Verhulst et al. 2010
Bacteria
Staphylococcus Sciuri
attract Episyrphus balteatus
from the gut flora of pea aphid Acyrthosiphon pisum honeydew
Leroy et al., 2011
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Bacteria
Clostridium Difficile
outbreak 2006 UK
Rees et al 2016
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Dickschat et al., 2005_5
Bacteria
Bacillus Amyloliquefaciens IN937a
n/a
Lee et al., 2012
Bacteria
Bacillus Subtilis GB03
n/a
Lee et al., 2012
Bacteria
Corynebacterium Striatum RV2
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Striatum V6894
clinical isolate
Lemfack et al. 2016
Bacteria
Paenibacillus Polymyxa E681
n/a
Lee et al., 2012
Bacteria
Staphylococcus Epidermidis ATCC 12228
Lemfack et al. 2016
Bacteria
Staphylococcus Epidermidis ATCC 14990
clinical isolate,nose
Lemfack et al. 2016
Bacteria
Staphylococcus Epidermidis DSM 3269
clinical isolate,catheter
Lemfack et al. 2016
Bacteria
Staphylococcus Epidermidis RP62A
clinical isolate,catheter
Lemfack et al. 2016
Bacteria
Staphylococcus Haemolyticus CCM 2729
clinical isolate,human skin
Lemfack et al. 2016
Bacteria
Staphylococcus Intermedius 9S
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Saccharolyticus B5709
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi DSMZ 4807
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi H34
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi V431
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri ATCC 29061
Southernflying squirrel skin
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri H4286
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri OR
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri V405
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri Y
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Warneri CCM 2730
clinical isolate,human skin
Lemfack et al. 2016
Bacteria
Streptomyces
Jones et al. eLife 2017;6:e21738.
Fungi
Ascocoryne Sarcoides NRRL 50072
n/a
Mallette et al. 2012
Bacteria
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.
Hinton and Hume, 1995
Bacteria
Veillonella Spp.
Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.
Hinton and Hume, 1995
Bacteria
Actinomyces Europaeus
clinical exudates
Julak et al. 2003
Bacteria
Actinomyces Naeslundii
clinical exudates
Julak et al. 2003
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Bacteroides Capillosus
clinical exudates
Julak et al. 2003
Bacteria
Bacteroides Distasonis
n/a
Wiggins et al., 1985
Bacteria
Bacteroides Fragilis
clinical exudates
Julak et al. 2003
Bacteria
Bacteroides Ovatus
n/a
Wiggins et al., 1985
Bacteria
Bacteroides Pyogenes
clinical exudates
Julak et al. 2003
Bacteria
Bacteroides Thetaiotamicron
n/a
Wiggins et al., 1985
Bacteria
Bacteroides Vulgatus
n/a
Wiggins et al., 1985
Bacteria
Capnocytophaga Ochracea ATCC 33596
n/a
Kurita-Ochiai et al., 1995
Bacteria
Clostridium Bifermentans
n/a
Wiggins et al., 1985
Bacteria
Clostridium Difficile
clinical exudates
Julak et al. 2003
Bacteria
Clostridium Perfringens
clinical exudates
Julak et al. 2003
Bacteria
Clostridium Ramosum
clinical exudates
Julak et al. 2003
Bacteria
Clostridium Septicum
clinical exudates
Julak et al. 2003
Bacteria
Clostridium Sp.
n/a
Stotzky and Schenk, 1976
Bacteria
Clostridium Sporogenes
n/a
Wiggins et al., 1985
Bacteria
Eubacterium Lentum
clinical exudates
Julak et al. 2003
Bacteria
Fusobacterium Nucleatum
Inhibition of proliferation and cytokine production in Lymphocyte cells.
Kurita-Ochiai et al., 1995
Bacteria
Fusobacterium Simiae
clinical exudates
Julak et al. 2003
Bacteria
Lactobacillus Acidophilus
clinical exudates
Julak et al. 2003
Bacteria
Peptococcus Niger
clinical exudates
Julak et al. 2003
Bacteria
Peptostreptococcus Anaerobicus
clinical exudates
Julak et al. 2003
Bacteria
Peptostreptococcus Asaccharolyticus
clinical exudates
Julak et al. 2003
Bacteria
Peptostreptococcus Prevotii
clinical exudates
Julak et al. 2003
Bacteria
Porphyromonas Gingivalis
Inhibition of proliferation and cytokine production in Lymphocyte cells.
Kurita-Ochiai et al., 1995
Bacteria
Porphyromonas Gingivalis FDC381
n/a
Kurita-Ochiai et al., 1995
Bacteria
Porphyromonas Gingivalis W83
n/a
Kurita-Ochiai et al., 1995
Bacteria
Prevotella Intermedia ATCC 25261
n/a
Kurita-Ochiai et al., 1995
Bacteria
Prevotella Loescheii
Inhibition of proliferation and cytokine production in Lymphocyte cells.
Kurita-Ochiai et al., 1995
Bacteria
Prevotella Loescheii ATCC 15930
n/a
Kurita-Ochiai et al., 1995
Bacteria
Propionibacterium Acnes
clinical exudates
Julak et al. 2003
Bacteria
Propionibacterium Propionicum
clinical exudates
Julak et al. 2003
Bacteria
Staphylococcus Epidermidis
clinical exudates
Julak et al. 2003
Fungi
Agaricus Bisporus
Stimulation of spore germination of Agaricus bisporus.
Stotzky and Schenk, 1976
Fungi
Aspergillus Ustus
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Muscodor Albus
Ezra et al. 2005
Fungi
Penicillium Polonicum
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Penicillium Spp
Ezra et al. 2005
Fungi
Polysporus Sulfureus
Ezra et al. 2005
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Klebsiella Pneumoniae
VF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)
HS-SPME/GC-MS
Bacteria
Staphylococcus Aureus
VF (peptone, NaCl)
HS-SPME/GC-MS
Bacteria
Staphylococcus Aureus
GCMS DSQ
no
Bacteria
Escherichia Coli O157:H7
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Bacteria
Serratia Spp. B2675
n/a
n/a
Bacteria
Serratia Spp. B675
n/a
n/a
Bacteria
Staphylococcus Aureus ATCC 6538
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
Bacteria
Burkholderia Andropogonis LMG 2129
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)
Bacteria
Burkholderia Anthina LMG 20980
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)
Bacteria
Burkholderia Caledonica LMG 19076
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)
Bacteria
Burkholderia Caribensis LMG 18531
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)
Bacteria
Burkholderia Caryophylli LMG 2155
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)
Bacteria
Burkholderia Fungorum LMG 16225
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)
Bacteria
Burkholderia Gladioli LMG 2216
MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Glathei LMG 14190
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)
Bacteria
Burkholderia Glumae LMG 2196
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)
Bacteria
Burkholderia Graminis LMG 18924
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Lata LMG 22485
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)
Bacteria
Burkholderia Pyrrocinia LMG 21822
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)
Bacteria
Burkholderia Xenovorans LMG 21463
Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Cellulomonas Uda
MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Escherichia Coli
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar GC Column
Bacteria
Escherichia Coli OP50
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)
Bacteria
Klebsiella Pneumoniae
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar GC Column
Bacteria
Lactobacillus Paracasei LSL 248
curd-based broth medium
GC/MS
Yes
Bacteria
Pseudomonas Chlororaphis
MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Serratia Plymuthica IC14
MR-VP and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Staphylococcus Aureus
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar GC Column
Bacteria
Staphylococcus Epidermidis
CLSA, charcoal, GC-MS
no
Bacteria
Staphylococcus Sciuri
873 liquid medium
SPME-GC/MS
Bacteria
Staphylococcus Xylosus
n/a
n/a
Bacteria
Clostridium Difficile
brain heart infusion
GCxGC-TOF-MS
yes
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Bacillus Amyloliquefaciens IN937a
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Bacillus Subtilis GB03
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Corynebacterium Striatum RV2
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Striatum V6894
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Paenibacillus Polymyxa E681
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Staphylococcus Epidermidis ATCC 12228
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Epidermidis ATCC 14990
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Epidermidis DSM 3269
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Epidermidis RP62A
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Haemolyticus CCM 2729
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Intermedius 9S
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Saccharolyticus B5709
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi DSMZ 4807
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi H34
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi V431
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri ATCC 29061
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri H4286
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri OR
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri V405
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri Y
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Warneri CCM 2730
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Streptomyces
YPD agar
GCxGC-TOFMS
no
Fungi
Ascocoryne Sarcoides NRRL 50072
Minimal medium
PTR-MS and SPME GC-MS
Bacteria
Bacteroides Fragilis
n/a
n/a
Bacteria
Veillonella Spp.
n/a
n/a
Bacteria
Actinomyces Europaeus
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Actinomyces Naeslundii
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Bacteroides Capillosus
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Bacteroides Distasonis
n/a
n/a
Bacteria
Bacteroides Fragilis
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Bacteroides Ovatus
n/a
n/a
Bacteria
Bacteroides Pyogenes
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Bacteroides Thetaiotamicron
n/a
n/a
Bacteria
Bacteroides Vulgatus
n/a
n/a
Bacteria
Capnocytophaga Ochracea ATCC 33596
n/a
n/a
Bacteria
Clostridium Bifermentans
n/a
n/a
Bacteria
Clostridium Difficile
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Clostridium Perfringens
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Clostridium Ramosum
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Clostridium Septicum
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Clostridium Sp.
n/a
n/a
Bacteria
Clostridium Sporogenes
n/a
n/a
Bacteria
Eubacterium Lentum
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Fusobacterium Nucleatum
n/a
n/a
Bacteria
Fusobacterium Simiae
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Lactobacillus Acidophilus
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Peptococcus Niger
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Peptostreptococcus Anaerobicus
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Peptostreptococcus Asaccharolyticus
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Peptostreptococcus Prevotii
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Porphyromonas Gingivalis
n/a
n/a
Bacteria
Porphyromonas Gingivalis FDC381
n/a
n/a
Bacteria
Porphyromonas Gingivalis W83
n/a
n/a
Bacteria
Prevotella Intermedia ATCC 25261
n/a
n/a
Bacteria
Prevotella Loescheii
n/a
n/a
Bacteria
Prevotella Loescheii ATCC 15930
n/a
n/a
Bacteria
Propionibacterium Acnes
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Propionibacterium Propionicum
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Staphylococcus Epidermidis
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Fungi
Agaricus Bisporus
n/a
n/a
Fungi
Aspergillus Ustus
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Muscodor Albus
no
Fungi
Penicillium Polonicum
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Penicillium Spp
no
Fungi
Polysporus Sulfureus
no
3-methylbut-2-en-1-ol
Mass-Spectra
Compound Details
Synonymous names
Dimethylallyl alcohol
ASUAYTHWZCLXAN-UHFFFAOYSA-N
gamma-Methylcrotyl Alcohol
Prenol
Prenyl alcohol
AC1Q1NVX
AC1L1WRV
3-Methylcrotyl alcohol
AC1Q77UI
3,3-Dimethylallyl alcohol
KSC271Q5L
ACMC-1AZ43
EBD5438
M0714
CTK1H1855
NE10242
RP18453
3-Methyl-2-butenyl alcohol
ZINC897129
C01390
55MY0HM445
3-methylbut-2-enol
3-Methyl-2-butenol
OR035179
NSC158709
DTXSID2027206
OR113460
3,3-Dimethylallyl alcohol, Prenol
STL163363
CHEMBL3184952
LS-2909
BBL011665
UNII-55MY0HM445
DSSTox_CID_7206
CHEBI:16019
3,3-Dimethylallyl alcohol; Prenyl alcohol
A830750
ANW-32368
KB-70950
SC-77150
TRA0070929
DSSTox_GSID_27206
.gamma.,.gamma.-Dimethylallyl alcohol
AJ-24267
AK-48339
AN-23688
DSSTox_RID_78350
ZINC00897129
MFCD00002916
BB_NC-2261
2-Butenol, 3-methyl
LMFA05000106
NSC 158709
RTR-019627
TR-019627
ST24042313
NSC-158709
3-methyl-2-buten-1ol
J-512892
J-003259
I14-6190
AKOS005716671
FT-0616060
FEMA No. 3647
BRN 1633479
Tox21_202234
Tox21_303419
3-Methyl-2-butene-1-ol
3-Methylbut-2-en-1-ol
556-82-1
2-methyl-2-buten-4-ol
3-METHYL-2-BUTEN-1-OL
MCULE-3984123588
NCGC00259783-01
NCGC00257241-01
NCGC00249194-01
EINECS 209-141-4
CAS-556-82-1
3-methyl-2 -buten-1-ol
Methyl-3-but-2-en-1-ol
3-methyl-but-2-en-1-ol
57643-00-2
135146-66-6
MolPort-001-793-102
2-Buten-1-ol, 3-methyl-
3-Methyl-2-buten-1-ol, 99%
3-Methyl-2-buten-1-ol, >=98%, FG
4-01-00-02129 (Beilstein Handbook Reference)
InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H
IUPAC name
3-methylbut-2-en-1-ol
SMILES
CC(=CCO)C
Inchi
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
Formula
C
5
H
1
0
O
PubChem ID
11173
Molweight
86.134
LogP
0.84
Atoms
16
Bonds
15
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Alkenes
Alcohols
mVOC Specific Details
MS-Links
MS-MS Spectrum 102047
MS-MS Spectrum 167773
MS-MS Spectrum 102045
MS-MS Spectrum 102046
MS-MS Spectrum 167774
MS-MS Spectrum 167772
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Caviscabies
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Bacteria
Staphylococcus Xylosus
n/a
n/a
Bacteria
Streptomyces Caviscabies
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
3-methylbut-3-en-1-ol
Mass-Spectra
Compound Details
Synonymous names
Isobutenylcarbinol
Methallylcarbinol
Isopropenylethyl alcohol
isopentenyl alcohol
Methallyl carbinol
Isoprenol
CPJRRXSHAYUTGL-UHFFFAOYSA-N
3-Isopentenyl alcohol
KJ25C8CPFA
AC1L20SH
UNII-KJ25C8CPFA
AC1Q1J51
Delta(3)-isopentenyl alcohol
M0726
CTK2H8203
NE10247
3-methyl-3-butenyl alcohol
3-methyl-3-butenol
DTXSID4052506
NSC122673
OR035180
STL146351
BBL027415
CHEMBL3561140
ZINC1712065
CHEBI:62898
ACMC-209p31
A838675
ANW-36779
SC-28771
LS-47241
DSSTox_GSID_52506
TL8005214
LMFA05000107
ZINC01712065
MFCD00002933
DSSTox_CID_31079
BB_NC-2269
NSC 122673
NSC-122673
TR-024456
RTR-024456
2-methyl-1-buten-4ol
I14-6195
AKOS005721136
FT-0616079
2-methyl-4-hydroxy-1-butene
2-methyl-4-hydroxybut-1-ene
3-methyl-3-butene-1-ol
Tox21_303733
EN300-94630
3-Methylbut-3-en-1-ol
763-32-6
3-METHYL-3-BUTEN-1-OL
2-Methyl-1-buten-4-ol
NCGC00357042-01
CAS-763-32-6
EINECS 212-110-8
Methyl-3-but-3-en-1-ol
3-methyl-but-3-en-1-ol
MolPort-003-926-226
3-Buten-1-ol, 3-methyl-
3-Methyl-3-buten-1-ol, >=97%
3-Methyl-3-buten-1-ol, 97%
3-Methyl-3-buten-1-ol, purum, >=98.0% (GC)
IUPAC name
3-methylbut-3-en-1-ol
SMILES
CC(=C)CCO
Inchi
InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
Formula
C
5
H
1
0
O
PubChem ID
12988
Molweight
86.134
LogP
0.74
Atoms
16
Bonds
15
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Alkenes
Alcohols
mVOC Specific Details
MS-Links
MS-MS Spectrum 51361
MS-MS Spectrum 121324
MS-MS Spectrum 51362
MS-MS Spectrum 51360
MS-MS Spectrum 121325
MS-MS Spectrum 121323
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Klebsiella Pneumoniae ATCC 13883
Rees et al. 2017
Bacteria
Staphylococcus Sciuri
na
from the gut flora of pea aphid Acyrthosiphon pisum honeydew
Leroy et al., 2011
Bacteria
Streptomyces ántibioticus CBS 659.68
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Albidoflavus AMI 246
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Albus IFO 13014
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Antibioticus CBS 659.68
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Coelicolor ATCC 21666
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Coelicolor DSM 40233
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Diastatochromogenes IFO 13814
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Griseus ATCC 23345
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Griseus IFO 13849
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hirsutus ATCC 19773
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hirsutus ETH 1666
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Murinus DSM 40091
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Murinus NRRL 8171
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Olivaceus ETH 7437
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Rishiriensis AMI 224
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Thermoviolaceus CBS 111.62
n/a
Schoeller et al., 2002
Fungi
Aspergillus Ornatus
n/a
Meruva et al., 2004
Fungi
Aspergillus Versicolor Tiraboschi
na
damp indoor environments, food products
Sunesson et al., 1995
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Albus
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Caviscabies
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Klebsiella Pneumoniae ATCC 13883
LB
SPME / GCxGC-TOFMS
no
Bacteria
Staphylococcus Sciuri
868 liquid medium
SPME-GC/MS
Bacteria
Streptomyces ántibioticus CBS 659.68
n/a
n/a
Bacteria
Streptomyces Albidoflavus AMI 246
n/a
n/a
Bacteria
Streptomyces Albus IFO 13014
n/a
n/a
Bacteria
Streptomyces Antibioticus CBS 659.68
Emmerson's yeast starch agar
Headspace trapping, GC-FID/GC-MS
Bacteria
Streptomyces Coelicolor ATCC 21666
n/a
n/a
Bacteria
Streptomyces Coelicolor DSM 40233
n/a
n/a
Bacteria
Streptomyces Diastatochromogenes IFO 13814
n/a
n/a
Bacteria
Streptomyces Griseus ATCC 23345
n/a
n/a
Bacteria
Streptomyces Griseus IFO 13849
n/a
n/a
Bacteria
Streptomyces Hirsutus ATCC 19773
n/a
n/a
Bacteria
Streptomyces Hirsutus ETH 1666
n/a
n/a
Bacteria
Streptomyces Murinus DSM 40091
n/a
n/a
Bacteria
Streptomyces Murinus NRRL 8171
n/a
n/a
Bacteria
Streptomyces Olivaceus ETH 7437
n/a
n/a
Bacteria
Streptomyces Rishiriensis AMI 224
n/a
n/a
Bacteria
Streptomyces Thermoviolaceus CBS 111.62
n/a
n/a
Fungi
Aspergillus Ornatus
Potato dextrose agar
Closedloop stripping analysis and GC/TOF-MS.
Fungi
Aspergillus Versicolor Tiraboschi
DG18
GC/MS
Bacteria
Staphylococcus Xylosus
n/a
n/a
Bacteria
Streptomyces Albus
n/a
n/a
Bacteria
Streptomyces Caviscabies
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
2-methylthiolan-3-one
Mass-Spectra
Compound Details
Synonymous names
blackberry thiophenone
YMZZPMVKABUEBL-UHFFFAOYSA-N
AC1L1VOS
2-Methyl-3-oxotetrahydrothiophene
2-Methyltetrahydrothiophene-3-one
2-Methyl-3-tetrahydrothiophenone
2-Methyltetrahydrothiophen-3-one
2-Methytetrahydrothiophen-3-one
KSC490E3B
2-methyl tetrahydrothiophen-3-one
ACMC-1C18M
6512AA
2-Methylthiolan-3-one
2-Methyl-3-thiolanone
Dihydro-2-methyl-3-thiophenone
CTK3J0230
M1839
NE11192
SCHEMBL441187
HE019828
SY003998
HE377731
Jsp002220
CHEBI:87506
AN-18477
KB-25138
ANW-20181
AK-58634
AB1001831
2-Methyltetrahydrothiophen-3-one, >=97%
2-Methyldihydro-3(2H)-thiophenone
2-Methyldihydrothiophen-3(2H)-one
MFCD00078280
ST24040895
DB-003629
ST51053516
RT-002151
Q-100144
I09-0483
AKOS005207154
Thiolan-3-one, 2-methyl
FT-0613086
FEMA No. 3512
Dihydro-2-methylthiophen-3(2H)-one
Dihydro-2-methyl-3(2H)-thiophenone
2-Methyltetrahydrothiophen-3-one, >=97%, FG
xI-Dihydro-2-methyl-3(2H)-thiophenone
Dihydro-3(2H)-thiophenone, 2-methyl
6694-77-5
EINECS 237-183-3
PHENOXATHIIN,2-CHLORO-8-(2-NITROETHENYL)-
74015-70-6
13679-85-1
Thiophen-3(2H)-one, dihydro-2-methyl
3(2H)-Thiophenone, dihydro-2-methyl-
MolPort-003-960-135
2-Methyl-4,5-dihydro-3(2H)-thiophenone
4,5-Dihydro-2-methylthiophen-3(2H)-one
4,5-dihydro-2-methyl-3(2H)-thiophenone
IUPAC name
2-methylthiolan-3-one
SMILES
CC1C(=O)CCS1
Inchi
InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
Formula
C
5
H
8
OS
PubChem ID
61664
Molweight
116.18
LogP
1.12
Atoms
15
Bonds
15
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Sulfides
Ketones
sulfur compounds
thioethers
mVOC Specific Details
MS-Links
MS-MS Spectrum 58134
MS-MS Spectrum 113996
MS-MS Spectrum 58135
MS-MS Spectrum 113994
MS-MS Spectrum 58136
MS-MS Spectrum 113995
MS-Links
GC-MS Spectrum 2936
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Bacteria
Mycobacterium Bovis BCG
clinical isolate,abscess,bladder cancer
Mellors et al. 2017
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Staphylococcus Xylosus
n/a
n/a
Bacteria
Mycobacterium Bovis BCG
7H9 broth, Tween 80, glycerol
TenaxGC,Chromosorb,HS-SPME, GC-MS
no