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chemical Classification: Benzenoids
4-hydroxybenzaldehyde
Mass-Spectra
Compound Details
Synonymous names
Parahydroxybenzaldehyde
4hydroxybenzaldehyde
Para-Hydroxybenzaldehyde
p-Hydroxybenzaldehyde
4-Hydroxybenzenecarbonal
4-hydroxylbenzaldehyde
p-Oxybenzaldehyde
RGHHSNMVTDWUBI-UHFFFAOYSA-N
4-hydroxybenzaldehyd
4-hydroxybenzaldehyde
PARA-HYDROXY BENZALDEHYDE
p-Formylphenol
p-hydroxy benzaldehyde
p-Hydroxy-benzaldehyde
P-oxybenzaldehyde;p-hydroxy-Benzaldehyde
4-Hydroxybenzaldehyde, homopolymer
4-Formylphenol
4-Hydroxybenzaldehyde, analytical standard
4-hydroxyl benzaldehyde
4-Hydroxy benzaldehyde
4-HYDROXY-BENZALDEHYDE
ACMC-1BUCE
4-formyl phenol
4-formyl-phenol
AC1L18JC
AC1Q78TJ
HYDROXYBENZALDEHYDE, 4-
1k03
Benzaldehyde, p-hydroxy-
KSC174M1B
4-Hydroxybenzaldehyde, >=97%
BR1235
CHEMBL14193
NSC2127
PubChem10188
SCHEMBL37193
4-Hydroxybenzaldehyde, 98%
CTK0H4610
HMDB11718
USAF M-6
WLN: VHR DQ
ACT01156
AS02994
Benzaldehyde, 4-hydroxy-
BIDD:ER0339
DB03560
RP19453
RP19456
STR00705
A15180
bmse000259
bmse000582
bmse010005
C00633
CCRIS 8911
FEMA 3984
ZINC156709
AC-2984
AN-5046
BBL010374
BC227835
Benzaldehyde, 4-hydroxy-, homopolymer
CS-D1179
DNC006144
DTXSID8059552
FR-0985
Jsp001553
NSC 2127
NSC-2127
OR025052
OR187780
OR187781
OR249754
PS-3635
SBB028743
STK188428
ZB006430
CHEBI:17597
H-3800
M-6067
Poly(oxy-1,4-phenylenecarbonyl)
4CN-0915
AB1003550
AJ-13874
AK-77323
ANW-18097
BP-30158
BR-77323
CJ-01542
EBD2224221
KB-39148
LS-25060
O1738X3Y38
PARAGOS 460038
SC-00631
ST2411465
TL8000617
TRA0098642
4-Hydroxybenzaldehyde, >=97%, FG
AKOS B004220
BB_NC-2207
BDBM50177411
MFCD00006939
ZINC00156709
AI3-15366
DB-003763
RTC-063918
ST45167178
TC-063918
TIMTEC-BB SBB028743
UNII-O1738X3Y38
AKOS000119184
I01-4445
Z57127520
BRN 0471352
FT-0669408
LABOTEST-BB LT00487051
LABOTEST-BB LT03331052
ART-CHEM-BB B004220
123-08-0
4-Hydroxybenzaldehyde, 98% 25g
F2190-0635
AKOS BBS-00003195
MCULE-3788300475
NCGC00188243-01
NCGC00188243-02
4-Hydroxybenzaldehyde, >=95.0% (HPLC)
4-Hydroxybenzaldehyde, Vetec(TM) reagent grade, 95%
EINECS 204-599-1
4-(Hydroxymethylene)-2,5-cyclohexadiene-1-one
65581-83-1
MolPort-000-871-206
1187488-60-3
85361-EP2272817A1
85361-EP2272972A1
85361-EP2272973A1
85361-EP2277872A1
85361-EP2284157A1
85361-EP2289868A1
85361-EP2289879A1
85361-EP2305808A1
AB-131/40191192
4-08-00-00251 (Beilstein Handbook Reference)
InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9
IUPAC name
4-hydroxybenzaldehyde
SMILES
C1=CC(=CC=C1C=O)O
Inchi
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
Formula
C
7
H
6
O
2
PubChem ID
126
Molweight
122.123
LogP
1.38
Atoms
15
Bonds
15
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
Ketones
aldehydes
mVOC Specific Details
Boiling Point
Degree
Reference
310 °C
PhysProp
MS-Links
MS-MS Spectrum 19320
MS-MS Spectrum 22322
MS-MS Spectrum 22323
MS-MS Spectrum 202352
MS-MS Spectrum 19319
MS-MS Spectrum 12649
MS-MS Spectrum 22324
MS-MS Spectrum 12648
MS-MS Spectrum 19321
MS-MS Spectrum 20772
MS-MS Spectrum 20771
MS-MS Spectrum 20773
MS-MS Spectrum 202351
MS-MS Spectrum 12647
1D-NMR-Links
1D NMR Spectrum 4084
1D NMR Spectrum 3819
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Bjerkandera Adusta CBS 595.78
n/a
Lapadatescu et al., 2000
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Bjerkandera Adusta CBS 595.78
n/a
The culture media were extracted with dichloromethane or with ethyl acetate. The solutions were dried over anhydrous sodium sulfate, and concentrated under N2 stream. The concentrates were analyzed by gas chromatography (GC)-mass spectrometry (MS)
Benzaldehyde
Mass-Spectra
Compound Details
Synonymous names
Phenylmethanal benzenecarboxaldehyde
Benzenecarboxaldehyde
Phenylformaldehyde
PENTADEOTERO BENZALDEHYDE
benzanoaldehyde
Benzenecarbonal
Benzenemethylal
Benzylaldehyde
Phenylmethanal
Phenylmethanone
benzaidehyde
benzaldehvde
benzaldehyde
Benzene carboxaldehyde
Benzyaldehyde
Benzadehyde
benzaldehyd
Benzaldehyde Natural
Benzene carbaldehyde
Natural Benzaldehyde
Aromatic aldehyde
HUMNYLRZRPPJDN-UHFFFAOYSA-N
Benzaldehyde FFC
Benzaldehyde, analytical standard
Benzene methylal
Benzoic aldehyde
Benzoyl hydride
Almond artificial essential oil
Bitter almond
Artificial almond oil
Benzoic acid aldehyde
HBX
Artificial bitter almond oil
bitter almond oil synthetic
(phenyl)methanone
Artificial essential oil of almond
Ben zoyl hydride
Artifical essential oil of almond
2vj1
Benzaldehyde (natural)
Ethereal oil of bitter almonds
SCHEMBL573
Synthetic oil of bitter almond
AC1L18SM
AC1Q6PV7
Benzaldehyde [USAN]
Benzaldehyde, pharmaceutical secondary standard; traceable to USP
Bitter almond oil, synthetic
Oil Of bitter almond
Benzaldehyde (NF)
NATURAL RSTD CASSIA OIL DIST FLAVOR
WLN: VHR
Benzaldehyde, European Pharmacopoeia (EP) Reference Standard
KSC176K2J
ACMC-1C91Y
CHEMBL15972
LS-27
NSC7917
UN1990
B2379
BDBM60953
Benzaldehyde, United States Pharmacopeia (USP) Reference Standard
CTK0H6524
HMDB06115
HSDB 388
nchembio814-comp15
TA269SD04T
BIDD:ER0249
LS41490
RP18863
C00193
C00261
CCRIS 2376
D02314
DSSTox_CID_134
UNII-TA269SD04T
ZINC895145
AK109012
BENZALDEHYDE REACTION PRODUCTS WITH HEPTANAL DISTN. LIGHTS
DTXSID8039241
NA 1989
NSC 7917
NSC-7917
OR035988
OR192667
PL039416
A800226
Benzaldehyde, AR, >=99%
Benzaldehyde, LR, >=99%
CHEBI:17169
NCI-C56133
AJ-24149
ANW-14310
DSSTox_GSID_39241
SC-19173
BDBM50139371
Caswell No. 076
DSSTox_RID_79432
MFCD00003299
MFCD00801585
ZINC00895145
AI3-09931
Benzaldehyde, purified by redistillation, >=99.5%
Benzaldehyde, ReagentPlus(R), >=99%
DB-023673
KB-250682
LT00939687
ST24030100
TC-103055
AKOS000119172
EPA Pesticide Chemical Code 008601
ghl.PD_Mitscher_leg0.170
I01-1667
I14-7330
FEMA No. 2127
FT-0622622
Benzaldehyde, >=98%, FG, FCC
Benzaldehyde, for synthesis, 95.0%
I14-90980
Benzaldehyde, 98% 250g
Benzaldehyde, SAJ special grade, >=98.0%
Tox21_113069
Tox21_113244
Tox21_200634
100-52-7
Ald3-H_000012
Benzaldehyde, Vetec(TM) reagent grade, 98%
F1294-0144
MCULE-7744113682
NCGC00091819-01
NCGC00091819-02
NCGC00091819-03
NCGC00258188-01
Benzaldehyde, natural, >=98%, FCC, FG
CAS-100-52-7
EINECS 202-860-4
55279-75-9
SR-01000944375
Ald3.1-H_000160
Ald3.1-H_000479
Ald3.1-H_000798
5044-EP2269979A1
5044-EP2269990A1
5044-EP2272491A1
5044-EP2272827A1
5044-EP2275404A1
5044-EP2275411A2
5044-EP2275412A1
5044-EP2277858A1
5044-EP2277865A1
5044-EP2277878A1
5044-EP2281818A1
5044-EP2284157A1
5044-EP2286915A2
5044-EP2287152A2
5044-EP2287159A1
5044-EP2289868A1
5044-EP2292593A2
5044-EP2295402A2
5044-EP2295410A1
5044-EP2295441A2
5044-EP2298767A1
5044-EP2298776A1
5044-EP2301534A1
5044-EP2301536A1
5044-EP2301538A1
5044-EP2305625A1
5044-EP2305629A1
5044-EP2305662A1
5044-EP2305679A1
5044-EP2305687A1
5044-EP2305769A2
5044-EP2305808A1
5044-EP2308562A2
5044-EP2311451A1
5044-EP2311455A1
5044-EP2311806A2
5044-EP2311840A1
5044-EP2314295A1
5044-EP2314586A1
5044-EP2314587A1
5044-EP2314593A1
5044-EP2316450A1
5044-EP2316832A1
5044-EP2316833A1
5044-EP2371831A1
5044-EP2374454A1
5044-EP2374783A1
5044-EP2377841A1
5044-EP2380871A1
Benzaldehyde, purum, >=98.0% (GC)
53585-EP2305651A1
53585-EP2308854A1
Benzaldehyde [UN1990] [Class 9]
Benzaldehyde on polystyrene, 0.8-1.5 mmol/g
125826-EP2287158A1
125826-EP2295422A2
SR-01000944375-1
Benzaldehyde [UN1990] [Class 9]
Benzaldehyde, puriss. p.a., >=99.0% (GC)
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6
IUPAC name
benzaldehyde
SMILES
C1=CC=C(C=C1)C=O
Inchi
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Formula
C
7
H
6
O
PubChem ID
240
Molweight
106.124
LogP
1.69
Atoms
14
Bonds
14
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Benzenoids
Aldehydes
Aldehyde
mVOC Specific Details
Volatilization
The Henry's Law constant for benzaldehyde is 2.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that benzaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 1.5 days (SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 14 days(SRC). Benzaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.27 mm Hg at 25 deg C(3).
Literature:
(1) Betterton EA, Hoffmann MR; Environ Sci Technol 22: 1415-8 (1988) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ambrose D et al; J Chem Therm 7: 1143-57 (1975)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of benzaldehyde can be estimated to be 11(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzaldehyde is expected to have very high mobility in soil.
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 30, 2016: http://www2.epa.gov/tsca-screening-tools/ (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
1.27 mm Hg at 25 deg C
Ambrose D et al; J Chem Therm 7: 1143-57 (1975)
MS-Links
MS-MS Spectrum 2473 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2472 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20462
MS-MS Spectrum 2474 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 6103 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 226368
MS-MS Spectrum 6102 - EI-B (JEOL JMS-01-SG-2) Positive
MS-MS Spectrum 6104 - EI-B (JEOL JMS-D-3000) Positive
MS-MS Spectrum 20464
MS-MS Spectrum 6105 - EI-B (HP 5970) Positive
MS-MS Spectrum 22015
MS-MS Spectrum 22013
MS-MS Spectrum 22014
MS-MS Spectrum 20463
1D-NMR-Links
1D NMR Spectrum 3761
1D NMR Spectrum 2036 - Bruker 600 MHz 1H NMR
1D NMR Spectrum 4018
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Alcaligenes Faecalis
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Arthrobacter Nitroguajacolius
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Bacillus Amyloliquefaciens FZB42
Agriculture University of Nanjing, China
Tahir et al. 2026
Bacteria
Bacillus Simplex
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Bacillus Spp.
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Bacillus Subtilis
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Bacillus Subtilis GB03
n/a
Lee et al., 2012
Bacteria
Bacillus Weihenstephanensis
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Branhamella Catatthalis
clinic
Preti., 2009
Bacteria
Burkholderia Sp. AD24
bacterial interations
rhizosphere and bulk soil of Carex arenaria
Tyc et al. 2017
Bacteria
Chryseobacterium Sp. AD48
na
na
Tyc et al., 2015
Bacteria
Citrobacter Freundii
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223
n/a
Dickschat et al., 2005_3
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063
n/a
Dickschat et al., 2005_3
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146
n/a
Dickschat et al., 2005_3
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
Dickschat et al., 2005_3
Bacteria
Haemophilus Influenzae
clinic
Preti., 2009
Bacteria
Janthinobacterium Sp. AD80
na
na
Tyc et al., 2015
Bacteria
Klebsiella Pneumoniae
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Lactobacillus Casei NCIB 8010
n/a
Tracey and Britz, 1989
Bacteria
Lactobacillus Helveticus CIRM449
na
yoghurt
PogaÄić et al., 2016
Bacteria
Lactobacillus Plantarum
n/a
Schulz and Dickschat, 2007
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
Lysobacter Gummosus
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Microbacterium Oxydans
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Octadecabacter Sp. ARK10255b
n/a
Dickschat et al., 2005_3
Bacteria
Paenibacillus Sp. AD87
bacterial interations
rhizosphere and bulk soil of Carex arenaria
Tyc et al. 2017
Bacteria
Pediococcus Damnosus DSM 20331
n/a
Tracey and Britz, 1989
Bacteria
Pedobacter Sp. V48
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Pseudomonas Aurantiaca
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Chlororaphis
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Corrugate
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Fluorescens
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Fluorescens ALEB7B
promotes volatile oil accumulation, activating plant defense
from geo-authentic Atractylodes lancea
Zhou et al., 2016
Bacteria
Pseudomonas Jessenii S34
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Syringae S22
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Veronii R02
na
rhizosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Serratia Marcescens
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Sporosarcina Ginsengisoli
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Stenotrophomonas Maltophilia
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
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
Streptococcus Pneumoniae
clinic
Preti., 2009
Bacteria
Streptomyces Lateritius
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Thermomonospora Fusca DSM 43792
na
soil
Wilkins, 1996
Bacteria
Tsukamurella Sp. AD106
na
na
Tyc et al., 2015
Fungi
Ascocoryne Sarcoides NRRL 50072
n/a
Mallette et al. 2012
Fungi
Aspergillus Sp.
Takeuchi et al. 2013
Fungi
Bjerkandera Adusta CBS 595.78
n/a
Lapadatescu et al., 2000
Fungi
Botrytis Sp.
Kikuchi et al 1983
Fungi
Fomes Fomentarius
Fäldt et al. 1999
Fungi
Fomitopsis Pinicola
na
Germany
Rösecke et al., 2000
Fungi
Fusarium Graminearum 15AcDON
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON 1001ta
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON ZFR 29
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_4
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_9
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1002t
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 11791
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1509
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 8046
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL38369
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL6394
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 15
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 37
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 51
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 119
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 23
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 48
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_9
n/a
Busko et al., 2014
Fungi
Fusarium Spp.
Takeuchi et al. 2013
Fungi
Penicillium Spp
Takeuchi et al. 2012
Fungi
Piptoporus Betulinus
na
Sachsenwald near Hamburg
Rösecke et al., 2000
Fungi
Pleurotus Cystidiosus
na
na
Usami et al., 2014
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Fungi
Pleurotus Ostreatus
Beltran-Garcia et al. 1997
Fungi
Polyporus Tuberaster K2606
Kawabe et al. 1994
Fungi
Trametes Suaveolens
na
near Zachersmühle, Göppingen, southern Germany
Rösecke et al., 2000
Fungi
Trichodema Viride
n/a
Wheatley et al., 1997
Fungi
Tuber Aestivum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Excavatum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
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
Fungi
Tuber Mesentericum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Panniferum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Bjerkandera Adusta
Spinnler at al. 1997
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
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Alcaligenes Faecalis
n/a
n/a
Bacteria
Arthrobacter Nitroguajacolius
n/a
n/a
Bacteria
Bacillus Amyloliquefaciens FZB42
LB
SPME-GC-MS
no
Bacteria
Bacillus Simplex
n/a
n/a
Bacteria
Bacillus Spp.
n/a
n/a
Bacteria
Bacillus Subtilis
n/a
n/a
Bacteria
Bacillus Subtilis GB03
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Bacillus Weihenstephanensis
n/a
n/a
Bacteria
Branhamella Catatthalis
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Burkholderia Sp. AD24
TSBA
GC-Q-TOF
no
Bacteria
Chryseobacterium Sp. AD48
Tryptic soy broth agar
GC/MS-Q-TOF
No
Bacteria
Citrobacter Freundii
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
Bacteria
Haemophilus Influenzae
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Janthinobacterium Sp. AD80
Tryptic soy broth agar
GC/MS-Q-TOF
No
Bacteria
Klebsiella Pneumoniae
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Lactobacillus Casei NCIB 8010
n/a
n/a
Bacteria
Lactobacillus Helveticus CIRM449
curd-based broth medium
GC/MS
Yes
Bacteria
Lactobacillus Plantarum
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
Lysobacter Gummosus
n/a
n/a
Bacteria
Microbacterium Oxydans
n/a
n/a
Bacteria
Octadecabacter Sp. ARK10255b
n/a
n/a
Bacteria
Paenibacillus Sp. AD87
TSBA
GC-Q-TOF
no
Bacteria
Pediococcus Damnosus DSM 20331
n/a
n/a
Bacteria
Pedobacter Sp. V48
sand containing artificial root exudates
GC/MS
No
Bacteria
Pseudomonas Aurantiaca
n/a
n/a
Bacteria
Pseudomonas Chlororaphis
n/a
n/a
Bacteria
Pseudomonas Corrugate
n/a
n/a
Bacteria
Pseudomonas Fluorescens
n/a
n/a
Bacteria
Pseudomonas Fluorescens ALEB7B
MS rooting agar
GC/MS + comparison to NIST
Bacteria
Pseudomonas Jessenii S34
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Syringae S22
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Veronii R02
LB medium
GC/MS
Yes
Bacteria
Serratia Marcescens
n/a
n/a
Bacteria
Sporosarcina Ginsengisoli
n/a
n/a
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Streptococcus Pneumoniae
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Streptomyces Lateritius
n/a
n/a
Bacteria
Thermomonospora Fusca DSM 43792
Nutrient agar CM3
GC/MS
Bacteria
Tsukamurella Sp. AD106
Tryptic soy broth agar
GC/MS-Q-TOF
No
Fungi
Ascocoryne Sarcoides NRRL 50072
Minimal medium
PTR-MS and SPME GC-MS
Fungi
Aspergillus Sp.
no
Fungi
Bjerkandera Adusta CBS 595.78
Minimal media plus glucose and L-phenylalanine
Extraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi
Botrytis Sp.
no
Fungi
Fomes Fomentarius
no
Fungi
Fomitopsis Pinicola
na
GC/MS
No
Fungi
Fusarium Graminearum 15AcDON
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON 1001ta
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON ZFR 29
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_4
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1002t
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 11791
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1509
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 8046
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL38369
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL6394
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 15
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 37
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 51
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 119
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 23
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 48
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Spp.
no
Fungi
Penicillium Spp
no
Fungi
Piptoporus Betulinus
na
GC/MS
No
Fungi
Pleurotus Cystidiosus
na
GC/MS, GC-O, AEDA
No
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Fungi
Pleurotus Ostreatus
no
Fungi
Polyporus Tuberaster K2606
PGY
GC-MS
no
Fungi
Trametes Suaveolens
na
GC/MS
No
Fungi
Trichodema Viride
Malt extract
GC/MS
Fungi
Tuber Aestivum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Excavatum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Melanosporum
n/a
n/a
Fungi
Tuber Mesentericum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Panniferum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Bjerkandera Adusta
no
Fungi
Tuber Indicum
None
None
Yes
Fungi
Tuber Melanosporum
None
None
Yes
Phenylmethanol
Mass-Spectra
Compound Details
Synonymous names
hydroxymethylbenzene
Alcoolbenzylique
Hydroxymethyl polystyrene
PENTADEOTEROBENZYL ALCOHOL
Phenylcarbinolum
Polystyrene crosslinked with divinylbenzene, hydroxymethylated
Benzencarbinol
Benzenecarbinol
benzenemethanol
benzenmethanol
Hydroxytoluene
Phenolcarbinol
phenylcarbinol
phenylmethanol
Benzalalcohol
benzylalcohol
Benzylalkohol
enzylalcohol
alcoholum benzylicum
alpha-hydroxytoluene
aplha-Hydroxytoluene
Benzalcohol
Benzylicum
Phenylmethyl alcohol
(Hydroxymethyl)polystyrene
Alcohol bencilico
Alcool benzylique
Averteax
Bentalol
Bentanol
Polystyrene cross-linked with divinylbenzene, hydroxymethylated
WVDDGKGOMKODPV-UHFFFAOYSA-N
a-Hydroxytoluene
Alcool benzilico
Aromatic alcohol
Aromatic primary alcohol
Benzene Carbinol
benzene-methanol
Benzoyl alcohol
Benzyl Alcohole
benzylic alcohol
Methanol benzene
Phenyl Methanol
Phenyl-Methanol
Ulesfia
(Hydroxymethyl)benzene
alpha-Toluenol
Benzal alcohol
benzyl alcohol
Benzyl alcohol Natural
Benzyl alkohol
BENZYL-ALCOHOL
OBZ
TOLUENE,ALPHA-HYDROXY
a-Toluenol
Benzyl alcohol polymer-bound
Benzyl alcohol, analytical standard
ACMC-1BQPG
Benzyl Alcohol Reagent ACS Grade
Itch-X
.alpha.-Hydroxytoluene
Babys Own Teething Gel
CHEMBL720
METHYL, HYDROXYPHENYL-
phenylmethan-1-ol
SCHEMBL147
Zilactin Early Relief Cold Sore
AC1L18SY
BENZYL ALCOHOL, ACS
Benzyl alcohol, polymer-bound
Nat. Benzyl Alcohol
StratoSpheres™ PL-HMS (Hydroxymethylstyrene) resin
Babys Own Gora Teething Lot
LKG8494WBH
Methanol, phenyl-
.alpha.-Toluenol
AC1Q7C20
Benzyl alcohol (natural)
HSDB 46
I765
KSC176G5N
Alcohol bencilico [INN-Spanish]
Alcoholum benzylicum [INN-Latin]
Alcool benzilico [DCIT]
NSC8044
TB 13G
UNII-LKG8494WBH
Alcool benzylique [INN-French]
B2378
BDBM16418
CTK0H6356
E1519
HMDB03119
Sunmorl BK 20
Ulesfia (TN)
WLN: Q1R
AS04466
BIDD:ER0248
DB06770
LS-307
LS41488
RP18893
Benzyl alcohol, European Pharmacopoeia (EP) Reference Standard
bmse000407
C00556
C03485
CCRIS 2081
D00077
DSSTox_CID_152
HMS3264B16
PINAPUR™ 9 BA-R
ZINC895302
AK146334
BBL011938
BC222892
Benzyl alcohol, pharmaceutical secondary standard; traceable to USP and PhEur
DTXSID5020152
Euxyl K 100
HY-B0892
Jsp000133
NSC 8044
NSC-8044
NSC760098
OR034579
OR214344
OR246346
SBB058558
STL163453
ZB015017
A800221
Benzyl alcohol, certified reference material, TraceCERT(R)
Benzyl alcohol, United States Pharmacopeia (USP) Reference Standard
CHEBI:17987
NCI-C06111
AJ-24171
Benzyl alcohol [USAN:INN:JAN]
Caswell No. 081F
DSSTox_GSID_20152
SC-47293
Baby's Own Teething Gel 2.5%
BB_SC-7027
DSSTox_RID_75404
MFCD00004599
MFCD03792087
ZINC00895302
AI3-01680
Benzyl alcohol, LR, >=99%
Benzyl alcohol, tested according to Ph.Eur.
CCG-213843
KB-200532
NSC-760098
RTR-033774
ST24048908
ST51028320
TR-033774
AKOS000119907
Benzyl alcohol (JP15/NF)
EPA Pesticide Chemical Code 009502
I01-4406
J-000153
BRN 0878307
FEMA No. 2137
FT-0622812
FT-0673838
Benzyl alcohol (JP17/NF/INN)
Benzyl alcohol, ReagentPlus(R), >=99%
Z955123784
Benzyl alcohol, anhydrous, 99.8%
Tox21_111172
Tox21_202447
Tox21_300044
100-51-6
Benzyl alcohol, natural, >=98%, FG
F0001-0019
Benzyl alcohol on polystyrene, 3.5 mmol/g
Benzyl alcohol, ACS reagent, >=99.0%
Benzyl alcohol, AR, >=99.5%
1336-27-2
Baby's Own Teething Gel - 2.5%
Benzyl alcohol, >=99%, FCC, FG
MCULE-6011707909
NCGC00091865-01
NCGC00091865-02
NCGC00091865-03
NCGC00091865-04
NCGC00254154-01
NCGC00259996-01
AB01563201_01
Benzyl alcohol, 99% 250g
Benzyl alcohol, SAJ special grade, >=99.0%
CAS-100-51-6
EINECS 202-859-9
66072-40-0
Benzyl alcohol, SAJ first grade, >=98.5%
Benzyl alcohol, Vetec(TM) reagent grade, 98%
Pharmakon1600-01502555
SR-01000872610
185532-71-2
3983-EP2269992A1
3983-EP2270004A1
3983-EP2270005A1
3983-EP2270011A1
3983-EP2270505A1
3983-EP2272516A2
3983-EP2272813A2
3983-EP2272817A1
3983-EP2272822A1
3983-EP2272825A2
3983-EP2272841A1
3983-EP2274983A1
3983-EP2275102A1
3983-EP2275401A1
3983-EP2275411A2
3983-EP2275414A1
3983-EP2275425A1
3983-EP2277565A2
3983-EP2277566A2
3983-EP2277567A1
3983-EP2277568A2
3983-EP2277569A2
3983-EP2277570A2
3983-EP2277848A1
3983-EP2277867A2
3983-EP2277876A1
3983-EP2277879A1
3983-EP2279750A1
3983-EP2280001A1
3983-EP2280003A2
3983-EP2280005A1
3983-EP2280008A2
3983-EP2280010A2
3983-EP2280012A2
3983-EP2281823A2
3983-EP2284149A1
3983-EP2284160A1
3983-EP2287155A1
3983-EP2287160A1
3983-EP2287165A2
3983-EP2287166A2
3983-EP2289884A1
3983-EP2289887A2
3983-EP2289888A2
3983-EP2289892A1
3983-EP2289894A2
3983-EP2292227A2
3983-EP2292280A1
3983-EP2292596A2
3983-EP2292611A1
3983-EP2292612A2
3983-EP2292614A1
3983-EP2292615A1
3983-EP2292620A2
3983-EP2295402A2
3983-EP2295406A1
3983-EP2295411A1
3983-EP2295412A1
3983-EP2295413A1
3983-EP2295426A1
3983-EP2295427A1
3983-EP2295437A1
3983-EP2295550A2
3983-EP2298731A1
3983-EP2298734A2
3983-EP2298735A1
3983-EP2298743A1
3983-EP2298744A2
3983-EP2298750A1
3983-EP2298755A1
3983-EP2298768A1
3983-EP2298772A1
3983-EP2298775A1
3983-EP2298783A1
3983-EP2301918A1
3983-EP2301931A1
3983-EP2301936A1
3983-EP2305243A1
3983-EP2305636A1
3983-EP2305640A2
3983-EP2305651A1
3983-EP2305673A1
3983-EP2305676A1
3983-EP2305695A2
3983-EP2305696A2
3983-EP2305697A2
3983-EP2305698A2
3983-EP2305808A1
3983-EP2308812A2
3983-EP2308828A2
3983-EP2308833A2
3983-EP2308839A1
3983-EP2308844A2
3983-EP2308845A2
3983-EP2308846A2
3983-EP2308854A1
3983-EP2308857A1
3983-EP2308858A1
3983-EP2308861A1
3983-EP2308867A2
3983-EP2308870A2
3983-EP2308872A1
3983-EP2308873A1
3983-EP2308875A1
3983-EP2308877A1
3983-EP2311806A2
3983-EP2311815A1
3983-EP2311816A1
3983-EP2311817A1
3983-EP2311823A1
3983-EP2311824A1
3983-EP2311829A1
3983-EP2311831A1
3983-EP2311834A1
3983-EP2311837A1
3983-EP2311842A2
3983-EP2314575A1
3983-EP2314584A1
3983-EP2314585A1
3983-EP2316470A2
3983-EP2316829A1
3983-EP2316831A1
3983-EP2316834A1
3983-EP2316835A1
3983-EP2316836A1
3983-EP2372017A1
3983-EP2374454A1
3983-EP2374783A1
3983-EP2374790A1
3983-EP2374792A1
3983-EP2380568A1
BENZYL ALCOHOL, U.S.P./N.F.
MolPort-001-783-216
Benzyl alcohol, PharmaGrade, USP/NF, Ph Eur, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production.
SR-01000872610-3
Benzyl alcohol, p.a., ACS reagent, 99.0%
4-06-00-02222 (Beilstein Handbook Reference)
3762963D-6C2A-4BFF-AD94-3180E51BCA68
(Hydroxymethyl)polystyrene, 200-400 mesh, extent of labeling: ~1.7 mmol/g loading
(Hydroxymethyl)polystyrene, 200-500 mesh, extent of labeling: ~1.1 mmol/g loading
Benzyl alcohol, puriss. p.a., ACS reagent, >=99.0% (GC)
Benzyl alcohol, puriss., meets analytical specification of Ph.??Eur., BP, NF, 99-100.5% (GC)
StratoSpheres(TM) PL-HMS (Hydroxymethylstyrene) resin, 50-100 mesh, extent of labeling: 2.0 mmol loading, 1 % cross-linked
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 2.0-3.0 mmol loading, 1 % cross-linked
InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 0.5-1.0 mmol/g loading, 1 % cross-linked with divinylbenzene
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 1.0-1.5 mmol/g loading, 1 % cross-linked
Benzyl alcohol, polymer-bound, 100-200 mesh, extent of labeling: 1.0-2.0 mmol/g loading, 1 % cross-linked with divinylbenzene
Benzyl alcohol, polymer-bound, 100-200 mesh, extent of labeling: 0.5-1.0 mmol/g loading, 1 % cross-linked
IUPAC name
phenylmethanol
SMILES
C1=CC=C(C=C1)CO
Inchi
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Formula
C
7
H
8
O
PubChem ID
244
Molweight
108.14
LogP
1.21
Atoms
16
Bonds
16
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
mVOC Specific Details
Volatilization
The Henry's Law constant for benzyl alcohol is 3.37X10-7 atm cu m/mole(1). This Henry's Law constant indicates that benzyl alcohol is expected to be essentially nonvolatile from water and moist soil surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 113 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 825 days(SRC). Benzyl alcohol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 9.4X10-2 mm Hg(3).
Literature:
(1) Abraham MH et al; J Pharm Sci 83: 1085-100 (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
Experimental Koc values for benzyl alcohol were <5 for three different soils; Apison (0.11% organic carbon), Fullerton (0.06% organic carbon), and Dormont (1.2% organic carbon)(1). An experimental Koc of 15 was determined for benzyl alcohol on a red-brown Australian soil (1.09% organic carbon)(2,3). A log Koc of 1.43 has also been reported(4). According to a classification scheme(5), these Koc values suggest that benzyl alcohol is expected to have very high mobility in soil.
Literature:
(1) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986) (2) Briggs GG; Aust J Soil Res 19: 61-8 (1981) (3) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (4) Xu F et al; J Environ Qual 30: 1618-23 (2001) (5) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
0.094 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 22630
MS-MS Spectrum 226457
MS-MS Spectrum 22628
MS-MS Spectrum 2197 - Quattro_QQQ 10V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2199 - Quattro_QQQ 40V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2198 - Quattro_QQQ 25V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 21079
MS-MS Spectrum 21078
MS-MS Spectrum 5847 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 5845 - EI-B (JEOL JMS-01-SG-2) Positive
MS-MS Spectrum 5843 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 21077
MS-MS Spectrum 5846 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 22629
MS-MS Spectrum 5844 - EI-B (HITACHI RMU-6M) Positive
1D-NMR-Links
1D NMR Spectrum 3760
1D NMR Spectrum 4017
1D NMR Spectrum 5039
1D NMR Spectrum 1928 - Varian 500 MHz 1H NMR
1D NMR Spectrum 5040
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
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
Pediococcus Damnosus DSM 20331
n/a
Tracey and Britz, 1989
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
n/a
Schulz and Dickschat, 2007
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
Dickschat et al., 2005_3
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
Propionibacterium Acidifaciens DSM 21887
as a biomarker for a breath test for detection of caries
Hertel et al., 2015
Bacteria
Pseudomonas Syringae S22
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
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 Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Fungi
Agaricus Essettei
Rapior et al. 2002
Fungi
Ascocoryne Sarcoides NRRL 50072
n/a
Mallette et al. 2012
Fungi
Bjerkandera Adusta CBS 595.78
n/a
Lapadatescu et al., 2000
Fungi
Phellinus Sp.
n/a
Stotzky and Schenk, 1976
Fungi
Polyporus Tuberaster K2606
culture collection Takara Shuzo Food Research Laboratories
Kawabe et al. 1994
Bacteria
Branhamella Catatthalis
clinic
Preti., 2009
Bacteria
Haemophilus Influenzae
clinic
Preti., 2009
Bacteria
Streptococcus Pneumoniae
clinic
Preti., 2009
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
n/a
Weise et al., 2012
Fungi
Dickschat 2017
Fungi
Bjerkandera Adusta
Spinnler at al. 1994
Fungi
Pleurotus Cystidiosus
na
na
Usami et al., 2014
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Bacteria
Bacillus Cereus B-569
n/a
Blom et al., 2011
Bacteria
Burkholderia Andropogonis LMG 2129
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 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 Phenazinium LMG 2247
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
Cellulomonas Uda
n/a
Blom et al., 2011
Bacteria
Escherichia Coli OP50
n/a
Blom et al., 2011
Bacteria
Pseudomonas Chlororaphis
n/a
Blom et al., 2011
Bacteria
Pseudomonas Fluorescens WCS 417r
n/a
Blom et al., 2011
Bacteria
Pseudomonas Putida ISOf
n/a
Blom et al., 2011
Bacteria
Serratia Entomophilia A1MO2
n/a
Blom et al., 2011
Bacteria
Serratia Marcescens MG1
n/a
Blom et al., 2011
Bacteria
Serratia Plymuthica HRO-C48
n/a
Blom et al., 2011
Bacteria
Serratia Proteamaculans B5a
n/a
Blom et al., 2011
Fungi
Tuber Borchii
None
T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).
Splivallo et al., 2007b
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
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
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
Pediococcus Damnosus DSM 20331
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
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
Propionibacterium Acidifaciens DSM 21887
Brain-Heart-Infusion agar
Tenaxâ„¢-trap/GC-MS
Bacteria
Pseudomonas Syringae S22
LB medium
GC/MS
Yes
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Fungi
Agaricus Essettei
hydro-destillation, solvent extraction, GC-MS
no
Fungi
Ascocoryne Sarcoides NRRL 50072
Minimal medium
PTR-MS and SPME GC-MS
Fungi
Bjerkandera Adusta CBS 595.78
Minimal media plus glucose and L-phenylalanine
Extraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi
Phellinus Sp.
n/a
n/a
Fungi
Polyporus Tuberaster K2606
PGY
GC-MS
no
Bacteria
Branhamella Catatthalis
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Haemophilus Influenzae
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Streptococcus Pneumoniae
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
NBII
Closed airflow-system/GC-MS and PTR-MS
Fungi
no
Fungi
Bjerkandera Adusta
no
Fungi
Pleurotus Cystidiosus
na
GC/MS, GC-O, AEDA
No
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Bacteria
Bacillus Cereus B-569
LB
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, 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
LB
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 MS
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
LB
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
LB, MR-VP, MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
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
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 Kururiensis LMG 19447
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 Phytofirmans LMG 22487
LB, MR-VP, MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Pyrrocinia LMG 21822
LB
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, 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
Cellulomonas Uda
LB 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 OP50
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
Pseudomonas Chlororaphis
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
Pseudomonas Fluorescens WCS 417r
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pseudomonas Putida ISOf
LB and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Entomophilia A1MO2
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Marcescens MG1
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Plymuthica HRO-C48
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
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)
Fungi
Tuber Borchii
None
None
Yes
Fungi
Tuber Indicum
None
None
Yes
Fungi
Tuber Melanosporum
None
None
Yes
Octadecyl Octadecanoate
Mass-Spectra
Compound Details
Synonymous names
octadecanyl octadecanoate
STEARYLSTEARATE
Octadecyl Octadecanoate
NKBWPOSQERPBFI-UHFFFAOYSA-N
Octadecyl stearate
STEARYL STEARATE
Liponate SS
1-Octadecyl octadecanoate
Cyclochem SS
Ritachol SS
Stearyl stearate, analytical standard
Stearic acid stearyl ester
AC1L2AJK
Octadecanoyic acid, octadecyl ester
Octadecanoic acid, octadecyl ester
Lexol SS
5WX2EGD0DK
Stearic acid, octadecyl ester
UNII-5WX2EGD0DK
Stearic acid, stearyl ester
Hetester 412
UNII-D072FFP9GU component NKBWPOSQERPBFI-UHFFFAOYSA-N
SCHEMBL42773
Stearyl stearate, ~99%
CTK1A2870
Emalex CC-18
Loxiol G 30
UNII-9T97Q8P3CK component NKBWPOSQERPBFI-UHFFFAOYSA-N
DTXSID5062639
UNII-58B69Q84JO component NKBWPOSQERPBFI-UHFFFAOYSA-N
LP083524
AN-20153
ACM2778963
MFCD00056225
LMFA07010054
C-44027
ZINC59657416
FE 78-18
DB-047278
ST50410927
J-016884
AKOS024438267
FT-0634483
I14-62637
MCULE-2765770301
8039-01-8
2778-96-3
EINECS 220-476-5
Stearyl stearate, >=98.0% (GC)
O(2)O notEaE(R) degrees Eo yen
69899-62-3
133976-56-4
MolPort-003-918-236
WE(18:0/18:0)
IUPAC name
octadecyl octadecanoate
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
Inchi
InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
Formula
C
3
6
H
7
2
O
2
PubChem ID
335
Molweight
108.14
LogP
2.18
Atoms
16
Bonds
16
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
mVOC Specific Details
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Penicillium Brevicompactum
compost
Fischer et al. 2057
Bacteria
Calothrix Spp.
n/a
Schulz and Dickschat, 2007
Fungi
Penicillium Commune Pitt
na
in dry-cured meat products, cheese
Sunesson et al., 1995
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Penicillium Brevicompactum
yest extract sucrose
Tenax/GC-MS
no
Bacteria
Calothrix Spp.
n/a
n/a
Fungi
Penicillium Commune Pitt
MEA
GC/MS
Phenol
Mass-Spectra
Compound Details
Synonymous names
Monohydroxybenzene
hydroxybenzend
Hydroxybenzene
Hydroxybenzene solution
Carbolsaeure
Karbolsaeure
phenylalcohol
Benzophenol
Carbolsaure
Fenosmolin
Fenosmoline
MODIFIED POLYPHENYLENE ETHER
Monohydroxy benzene
Monophenol
Oxybenzene
Phenolcrude
Phenosmolin
Phylorinol
benzenod
Benzenol
Carbolicum acidum
Cepastat lozenges
ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Phenol homopolymer
Phenol,industrial
Acide carbolique
Castellani Paint
Cepastat Cherry
CHLORASEPTIC SORE THROAT
Fenolo
Hydroxy-benzene
Liquefied phenol
Liquified Phenol
Liver Supplement
monophenyl ether
Pandy's reagent
Paoscle
Phenic
phenol
Phenol solution
Phenol solutions
Phenol synthetic
Phenolated water
Phenolated water for disinfection
Phenole
Phenyl hydroxide
Phenylic alcohol
Synthetic phenol
acide phenique
Campho-Phenique Liquid
carbolic acid
CEPASTAT EXTRA STRENGTH
Chloraseptic Sore Throat Cherry
Chloraseptic Sore Throat Citrus
Chloraseptic Sore Throat Menthol
Cuticura pain relieving ointment
Fenol
Izal
Liquid phenol
Phenic alcohol
Phenol alcohol
Phenol liquid
Phenol molten
PHENOL REAGENT
Phenyl alcohol
Phenyl hydrate
Phenylic acid
PhOH
Sore Throat Readyincase
TEA polyphenol
Throat Relief
Aseptil rojo
Carbolic acid liquid
Carbolic oil
EQUALINE SORE THROAT
IPH
Oral Relief
Phenic acid
Phenol polymer-bound
Sore Throat
Sterile Diluent for Allergenic Extract
Campho-Phenique Gel
Equate Sore Throat
HEALTHY ACCENTS SORE THROAT
Leader Sore Throat
Liquefied phenol BP
Phenol, sulfurated
Sore Throat Cherry
Sore Throat Menthol
Sunmark Sore Throat
Topcare Sore Throat
AC1L1AHZ
GOOD NEIGHBOR PHARMACY SORE THROAT
Phenol, detached crystals
Phenol, liquefied
Phenol, synthetic
Phenol, ultrapure
Sore Throat Relief Cherry
Sore Throat Relief Menthol
Sore Throat Spray
PHENOL REAGE NT
Phenol, liquid
Phenol, molten
Smart Sense Sore Throat
Sore Throat Relief Cherry Flavor
Sore Throat Spray Cherry
1ai7
1li2
4i7l
C6H6O
Carbolic acid, liquid
Dg Health Sore Throat
Good Sense Sore Throat
Phenol 6%
Phenol, polymer-bound
Phenol, pure
Phenol, solid
phenylic acid, phenyl hydroxide
Campho-Phenique Cold Sore Gel
Carbolsaure [German]
CARE ONE SORE THROAT
Eos Medicated Pain Relieving Lip Balm
Pain A Lay
PHENOL, ACS
Phenol, ACS reagent
Phenol, for molecular biology
ACMC-1CE2K
Benzene, hydroxy-
PHENOL, ULTRA PURE
Rx Act Sore Throat
3f39
AC1Q791G
Acide carbolique [French]
Baker's p and s
Fenolo [Italian]
Phenol (liquid)
Phenole [German]
WLN: QR
CHEMBL14060
CS0062
PHENOL- D6
UN1671
UN2312
UN2821
339NCG44TV
BDBM26187
Castellani Paint 1.5%
CCRIS 504
CTK0H5673
Fenol(DUTCH, POLISH)
H2391
HMDB00228
HSDB 113
Liquefied phenol (TN)
P1610
Paoscle (TN)
Phenol (TN)
Phenol [JAN]
Phenol, >=99%
(14C)Phenol
BIDD:ER0293
DB03255
LS-476
NSC36808
Phenol for disinfection (TN)
Phenol, 90% aqueous solution
RL00383
Baker's P and S Liquid and Ointment
bmse000290
bmse010026
C00146
C15584
D00033
LTBB002354
Phenol [USP:JAN]
Rcra waste number U188
UNII-339NCG44TV
AK113559
AM802906
DNC010455
DTXSID5021124
NA 2821
OR034257
OR192502
OR214349
OR214350
OR241808
OR251051
OR277357
OR285554
Phenol, pharmaceutical secondary standard; traceable to USP and PhEur
Phenol, United States Pharmacopeia (USP) Reference Standard
UN 1671
UN 2312
UN 2821
Baker's P & S liquid & Ointment
CHEBI:15882
DSSTox_CID_1124
Fenol [Dutch, Polish]
Liquefied phenol (JP17)
NCI-C50124
PHENOL, 80% in ethanol
Phenol, PESTANAL(R), analytical standard
PHENYL, 2-HYDROXY-
PHENYL, 4-HYDROXY-
ZINC5133329
AB1002201
AJ-53232
AN-22534
ANW-15995
BP-30160
DSSTox_GSID_21124
KB-59534
NSC 36808
NSC-36808
Phenol for disinfection (JP17)
Phenol, labeled with carbon-14
SC-26791
Caswell No. 649
DSSTox_RID_75955
MFCD00002143
MFCD03703209
Phenol, >=99.0%
Phenol, BP grade 80% aqueous solution
Phenol, unstabilized, purified by redistillation, >=99%
ZINC05133329
AI3-01814
LS-105199
Phenol (JP17/USP)
Phenol, LR, >=99%
RTR-002010
AKOS000119025
EPA Pesticide Chemical Code 064001
I01-9247
J-610001
RCRA waste no. U188
FEMA No. 3223
FT-0645154
FT-0673707
MLS001065591
SMR000568492
1,3-Butadiene,2-methyl-,homopolymer,phenol-modified
I14-62966
Liquified Phenol, meets USP testing specifications, >=89.0%
Tox21_113463
Tox21_201639
Tox21_300042
Un 2812 (solution)
108-95-2
F1908-0106
Phenol, natural, 97%, FG
Phenol, unstabilized, ReagentPlus(R), >=99%
UN 2312 (molten)
Phenol (or solutions with 5% or more phenol)
Phenol, AR, >=99.5%
UN 1671 (solid)
8002-07-1
MCULE-9943948107
NCGC00091454-01
NCGC00091454-02
NCGC00091454-03
NCGC00091454-04
NCGC00091454-05
NCGC00091454-06
NCGC00091454-07
NCGC00254019-01
NCGC00259188-01
Phenol, JIS special grade, >=99.0%
CAS-108-95-2
EINECS 203-632-7
EINECS 262-972-4
Phenol solution, certified reference material, 500 mug/mL in methanol
Phenol stock solution, 100 mg/dL, standard
Phenol, SAJ first grade, >=98.0%
14534-23-7
27073-41-2
50356-25-7
61788-41-8
63496-48-0
65996-83-0
68071-29-4
73607-76-8
84650-60-2
582-EP2269975A2
582-EP2269977A2
582-EP2269997A2
582-EP2270003A1
582-EP2270101A1
582-EP2270113A1
582-EP2272813A2
582-EP2272817A1
582-EP2272822A1
582-EP2272849A1
582-EP2272935A1
582-EP2272972A1
582-EP2272973A1
582-EP2274983A1
582-EP2275105A1
582-EP2275395A2
582-EP2275403A1
582-EP2275404A1
582-EP2275411A2
582-EP2275415A2
582-EP2275420A1
582-EP2277565A2
582-EP2277566A2
582-EP2277567A1
582-EP2277568A2
582-EP2277569A2
582-EP2277570A2
582-EP2277867A2
582-EP2277872A1
582-EP2277879A1
582-EP2277881A1
582-EP2279750A1
582-EP2280001A1
582-EP2280003A2
582-EP2280004A1
582-EP2280006A1
582-EP2280010A2
582-EP2280012A2
582-EP2280020A1
582-EP2280021A1
582-EP2281817A1
582-EP2281819A1
582-EP2284146A2
582-EP2284147A2
582-EP2284148A1
582-EP2284157A1
582-EP2284160A1
582-EP2284165A1
582-EP2284169A1
582-EP2284178A2
582-EP2286811A1
582-EP2286812A1
582-EP2287158A1
582-EP2287161A1
582-EP2287162A1
582-EP2287165A2
582-EP2287166A2
582-EP2287167A1
582-EP2289509A2
582-EP2289868A1
582-EP2289879A1
582-EP2289883A1
582-EP2289891A2
582-EP2289892A1
582-EP2289896A1
582-EP2289965A1
582-EP2292280A1
582-EP2292597A1
582-EP2292608A1
582-EP2292620A2
582-EP2295399A2
582-EP2295411A1
582-EP2295424A1
582-EP2295426A1
582-EP2295427A1
582-EP2295428A2
582-EP2295429A1
582-EP2295434A2
582-EP2295437A1
582-EP2295438A1
582-EP2298734A2
582-EP2298742A1
582-EP2298744A2
582-EP2298750A1
582-EP2298753A1
582-EP2298758A1
582-EP2298759A1
582-EP2298775A1
582-EP2298776A1
582-EP2298778A1
582-EP2301536A1
582-EP2301538A1
582-EP2301919A1
582-EP2301924A1
582-EP2301926A1
582-EP2301929A1
582-EP2301935A1
582-EP2301937A1
582-EP2301983A1
582-EP2302015A1
582-EP2305033A1
582-EP2305243A1
582-EP2305625A1
582-EP2305627A1
582-EP2305633A1
582-EP2305640A2
582-EP2305648A1
582-EP2305649A1
582-EP2305662A1
582-EP2305664A1
582-EP2305668A1
582-EP2305673A1
582-EP2305674A1
582-EP2305679A1
582-EP2305684A1
582-EP2305685A1
582-EP2305687A1
582-EP2305689A1
582-EP2305695A2
582-EP2305696A2
582-EP2305697A2
582-EP2305698A2
582-EP2305808A1
582-EP2308471A1
582-EP2308510A1
582-EP2308838A1
582-EP2308840A1
582-EP2308848A1
582-EP2308861A1
582-EP2308865A1
582-EP2308872A1
582-EP2308873A1
582-EP2308875A1
582-EP2308877A1
582-EP2308878A2
582-EP2308880A1
582-EP2311455A1
582-EP2311464A1
582-EP2311494A1
582-EP2311808A1
582-EP2311811A1
582-EP2311814A1
582-EP2311822A1
582-EP2311824A1
582-EP2311829A1
582-EP2311831A1
582-EP2311834A1
582-EP2314295A1
582-EP2314571A2
582-EP2314576A1
582-EP2314579A1
582-EP2314588A1
582-EP2315502A1
582-EP2316452A1
582-EP2316470A2
582-EP2316824A1
582-EP2316829A1
582-EP2316831A1
582-EP2316832A1
582-EP2316833A1
582-EP2316836A1
582-EP2316937A1
582-EP2316974A1
582-EP2371806A1
582-EP2371807A1
582-EP2371811A2
582-EP2372017A1
582-EP2374784A1
582-EP2374785A1
582-EP2377842A1
582-EP2380872A1
Phenol solution, 5000 mug/mL in methanol, certified reference material
Phenol solutions [UN2821] [Poison]
Tox21_113463_1
Phenol, detached crystals, 99% 100g
MolPort-000-871-946
139-02-6 (hydrochloride salt)
78049-EP2272846A1
78049-EP2277868A1
78049-EP2277869A1
78049-EP2277870A1
78049-EP2287158A1
78049-EP2292608A1
78049-EP2308866A1
78049-EP2371806A1
78049-EP2371807A1
97694-EP2305662A1
Phenol solutions [UN2821] [Poison]
Phenol, BioXtra, >=99.5% (GC)
Phenol, contains hypophosphorous as stabilizer, loose crystals, ACS reagent, >=99.0%
Phenol, molten [UN2312] [Poison]
Phenol, for molecular biology, ~90% (T), liquid
Phenol, solid [UN1671] [Poison]
Phenol solution, 100 mug/mL in acetonitrile, PESTANAL(R), analytical standard
Phenol, molten [UN2312] [Poison]
Phenol, BioUltra, for molecular biology, >=99.5% (GC)
Phenol, solid [UN1671] [Poison]
Phenol, BioUltra, for molecular biology, TE-saturated, ~73% (T)
Phenol, >=96.0% (calc. on dry substance, T)
Phenol solution, Equilibrated with 10??mM Tris HCl, pH??8.0, 1??mM EDTA, BioReagent, for molecular biology
Phenol, p.a., ACS reagent, 99.5-100.5%
p-Hydroxy polystyrene (100-200 mesh, 0.5-1.5 mmol/g)
InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7
Phenol solution, BioReagent, Saturated with 0.1 M citrate buffer, pH??4.3 +/- 0.2, for molecular biology
Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, >=99.5% (GC), crystalline (detached)
Phenol, puriss. p.a., ACS reagent, reag. Ph. Eur., 99.0-100.5%
Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, 99.5-100.5% (GC)
Phenol, polymer-bound, 100-200 mesh, extent of labeling: 0.5-1.5 mmol/g loading, 1 % cross-linked with divinylbenzene
IUPAC name
phenol
SMILES
C1=CC=C(C=C1)O
Inchi
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
Formula
C
6
H
6
O
PubChem ID
996
Molweight
94.113
LogP
1.67
Atoms
13
Bonds
13
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
mVOC Specific Details
Volatilization
The Henry's Law constant for phenol is 3.33X10-7 atm-cu m/mol at 25 deg C(1). This Henry's Law constant indicates that phenol is expected to be essentially nonvolatile from water surfaces(2). Phenols's Henry's Law constant indicates that volatilization from moist soil surfaces in not expected to occur(SRC). Phenol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.35 mm Hg(3).
Literature:
(1) Gaffney JS et al; Environ Sci Technol 21: 519-23 (1987))(2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Bingham E et al, eds; Patty's Toxicology. 5th ed. NY, NY: John Wiley & Sons Inc. 4: 383 (2001)
Soil Adsorption
Phenol is reported to have low adsorptivity to clay soils and silt loam(1) and no adsorption to aquifer material(3) and montmorillonite and kaolinite clays(8). The Koc for phenol to a Batcombe silt loam soil (pH 6.7, organic carbon 2.51%) was 30(6). It was 16 for a Brookstone clay loam (pH 5.7, organic matter 5.1%) and varied with pH and iron content of the soil(7). The Freundlich K and (1/N) for phenol in Captina (pH 5.7, 1.1 % organic matter) and Palouse silt loam (pH 5.7, 3.6% organic matter) soils were 0.58 (1.15) and 0.81 (1.00)(2); the Koc values for these soils are 91 and 39(SRC). Based on the reported Koc values, phenol would be expected to generally exhibit very high mobility in soil, based on a classification scheme(4). In a study of the adsorption of phenol onto siltstone associated with a Wyoming coal deposit suitable for in situ gasification, the pH of the solution was the major controlling factor with adsorption occurring at pH's below the pKa of phenol and no adsorption occurring at pH's above the pKa(5). The log of the Freundlich K value was approximately -4(5). Therefore, phenol may be transported by groundwater near in situ coal gasification sites due to the elevated pH's at these sites after gasification(5). The pKa of phenol is 9.99(9), indicating that it will be partially dissociated at the upper end of environmental pH range and its mobility may be pH dependent(SRC). In general, anions generally do not adsorb to organic carbon and clay as strongly as their neutral counterparts(10).
Literature:
(1) Artiola-Fortuny J, Fuller WH; Soil Sci 133: 18-26 (1982) (2) Scott HD et al; J Environ Qual 12: 91-5 (1983) (3) Ehrlich GG et al; Groundwater 20: 703-10 (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Laquer FC, Manahan SE; Chemosphere 16: 1431-45 (1987) (6) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (7) Boyd SA et al; Appl Environ Microbiol 46: 50-4 (1983) (8) Luh MD, Baker RA; pp. 534-42 in Proc 25th Ind Waste Conf Purdue Univ (1970) (9) Lide DR, ed; CRC Handbook of Chemistry and Physics. 81st Ed. Boca Raton, FL: CRC Press LLC, p. 5-89 (2000) (10) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
Pressure
Reference
0.35 mm Hg @ 25 deg C
Jones AH; J Chem Eng Data 5: 196-200 (1960)
MS-Links
MS-MS Spectrum 180574
MS-MS Spectrum 3677 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 381 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3680 - EI-B (JEOL JMS-D-3000) Positive
MS-MS Spectrum 178259
MS-MS Spectrum 178258
MS-MS Spectrum 180573
MS-MS Spectrum 3678 - EI-B (JEOL JMS-01-SG-2) Positive
MS-MS Spectrum 379 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 380 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 180575
MS-MS Spectrum 178257
MS-MS Spectrum 3679 - EI-B (HITACHI RMU-6L) Positive
MS-MS Spectrum 3681 - EI-B (HITACHI M-80B) Positive
1D-NMR-Links
1D NMR Spectrum 2129 - JEOL 400 MHz 1H NMR
1D NMR Spectrum 1242 - Bruker 600 MHz 1H NMR
1D NMR Spectrum 3448 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
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
Burkholderia Gladioli LMG 2216
n/a
Blom et al., 2011
Bacteria
Burkholderia Tropica LMG 22274
n/a
Blom et al., 2011
Bacteria
Chromobacterium Violaceum CV0
n/a
Blom et al., 2011
Bacteria
Citrobacter Freundii
n/a
Schulz and Dickschat, 2007
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
n/a
Schulz and Dickschat, 2007
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
Dickschat et al., 2005_3
Bacteria
Klebsiella Pneumoniae
n/a
Schulz and Dickschat, 2007
Bacteria
Microbacterium Oxydans
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Pandoraea Norimbergensis LMG 18379
n/a
Blom et al., 2011
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
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
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Bacillus Simplex
n/a
n/a
Bacteria
Bacillus Subtilis
n/a
n/a
Bacteria
Bacillus Weihenstephanensis
n/a
n/a
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 Tropica LMG 22274
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Chromobacterium Violaceum CV0
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Citrobacter Freundii
n/a
n/a
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
Bacteria
Klebsiella Pneumoniae
n/a
n/a
Bacteria
Microbacterium Oxydans
n/a
n/a
Bacteria
Pandoraea Norimbergensis LMG 18379
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Marcescens
n/a
n/a
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Streptomyces Lateritius
n/a
n/a
Fungi
Tuber Aestivum
n/a
n/a
2-oxo-3-phenylpropanoic Acid
Compound Details
Synonymous names
Phenylbrenztraubensaeure
Phenylpyroracemate
alpha-Ketohydrocinnamate
phenylpyruvate
Phenylpyroracemic acid
keto-phenylpyruvate
alpha-ketohydrocinnamic acid
beta-Phenylpyruvate
phenylpyruvic acid
BTNMPGBKDVTSJY-UHFFFAOYSA-N
b-Phenylpyruvate
keto-phenylpyruvic acid
alpha-oxo-benzenepropanoic acid
beta-Phenylpyruvic acid
b-phenylpyruvic acid
PPY
Phenylpyruvic acid, analytical standard
Phenyl pyruvic acid
alpha-Keto-DL-phenylalanine
4kif
1PY
AC1Q5BXH
PHENYLPYRUVIC ACID, REAG
3-Phenylpyruvic acid
AC1Q71MR
AC1L1AI2
Benzenepropanoic acid, alpha-oxo-
.beta.-Phenylpyruvic acid
7828AA
3-phenyl-2-oxopropanoate
SCHEMBL43235
Phenylpyruvic acid, 98%
P0154
Pyruvic acid, phenyl-
HMDB00205
CTK3I9730
3-Phenyl-2-oxopropanoic acid
2-OXO-3-PHENYLPROPIONIC ACID
2-Oxo-3-phenylpropanoic acid
ACMC-209dd9
DB03884
ZINC901485
2-Oxo-3-phenylpropanic acid
X7CO62M413
C00166
OR001907
Jsp003068
OR225856
DTXSID1042281
CHEMBL1162488
SBB012361
ST068813
CHEBI:30851
UNII-X7CO62M413
DSSTox_GSID_42281
GEO-02572
ANW-21595
AN-44056
SC-18873
AK-90109
AJ-24364
2-oxo-3-phenyl-propionic acid
2-oxo-3-phenyl-propanoic acid
DSSTox_RID_79988
MFCD00002589
Benzenepropanoic acid, .alpha.-oxo-
DSSTox_CID_22281
TR-033542
AC-116009
RTR-033542
KB-204474
I01-8172
Q-201562
S02-0190
AKOS000161798
FT-0631855
EN300-49247
Tox21_301362
Z1270443861
I14-100923
156-06-9
MCULE-9935480822
NCGC00255726-01
EINECS 205-847-1
CAS-156-06-9
MolPort-001-780-024
114-76-1 (hydrochloride salt)
Phenylpyruvic acid, purum, >=98.0% (T)
51828-93-4 (calcium salt)
7D5F143E-52E8-4FBB-87F1-0D4F96B4CA60
IUPAC name
2-oxo-3-phenylpropanoic acid
SMILES
C1=CC=C(C=C1)CC(=O)C(=O)O
Inchi
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
Formula
C
9
H
8
O
3
PubChem ID
997
Molweight
164.16
LogP
1.9
Atoms
20
Bonds
20
H-bond Acceptor
3
H-bond Donor
1
Chemical Classification
Benzenoids
Acids
Ketones
phenylpropanoids
carboxylic acids
mVOC Specific Details
MS-Links
MS-MS Spectrum 330 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 178841
MS-MS Spectrum 181163
MS-MS Spectrum 181162
MS-MS Spectrum 329 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 181161
MS-MS Spectrum 178839
MS-MS Spectrum 328 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 178840
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Lactobacillus Plantarum
n/a
Schulz and Dickschat, 2007
Bacteria
Lactococcus Sp.
n/a
Schulz and Dickschat, 2007
Fungi
Bjerkandera Adusta
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Lactobacillus Plantarum
n/a
n/a
Bacteria
Lactococcus Sp.
n/a
n/a
Fungi
Bjerkandera Adusta
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-phenylethanamine
Mass-Spectra
Compound Details
Synonymous names
Benzeneethanamine
phenylethylamine
Phenethylamine
phenethylarnine
beta-Aminoethylbenzene
beta-Phenylaethylamin
beta-phenylethylamine
Dextroamphetamine sulfate salt
omega-Phenylethylamine
phenethylamin
b-aminoethylbenzene
beta Phenethylamine
beta-Phenethylamine
PHENETHYLAMINE, HYDROCHLORIDE
b-phenylaethylamin
b-phenylethylamine
benzylmethyl amine
BHHGXPLMPWCGHP-UHFFFAOYSA-N
Phenylethyl amine
.beta.-Phenylathylaminhydrochlorid
b-phenethylamine
N-phenethylamine
phenethyl amine
phenethyl-amine
2-Aminoethylbenzene
2-Phenylethanamine
2-phenylethaneamine
2-phenylethylamine
3-AMINOETHYLBENZENE
PHEA
2-Fenylethylamin
2-Phenethylamine
DL-BENZEDRINE SULFATE
N-Benzylmethyl-amine
PHENETHYLAMINE, BETA
.beta.-Phenylethylamine hydrochloride
14C-phenylethylamine
.beta.-Phenethylamine hydrochloride
1tnj
1utm
1uto
AC1L1AIE
D-Amphetamine sulfate salt
.beta.-Aminoethylbenzene
.beta.-Phenylaethylamin
.beta.-Phenylethylamine
.omega.-Phenylethylamine
2-Phenethylamine, analytical standard
2-phenyl ethylamine
2-phenyl-Ethanamine
2-phenyl-ethylamine
2-Phenylethanamine #
2-Phenylethyl amine
.beta.-Phenethylamine
2-Amino-fenylethan
beta-phenylaethylamin (german)
beta-Phenylaethylamin [German]
CHEMBL610
Polystyrene A-NH2
SCHEMBL968
(2-Aminoethyl)polystyrene
2-Phenethylamine, liquid
AC1Q54BB
Phenethylamine, >=99%
ACMC-1ATT1
b-phenylaethylamin (german)
C8H11N
Phenethylamine, 99%
(2-Aminoethyl)benzene
(2-phenylethyl)amine
2-(aminoethyl)benzene
2-(phenyl)ethylamine
AC1Q54D9
GTPL2144
KSC353A6F
Phenethylamine, .beta.
PubChem21080
(+)-alpha-Methylphenethylamine hemisulfate salt
1-Amino-2-phenylethane
1-Phenyl-2-aminoethane
2-Amino-1-phenylethane
2-Phenylethan-1-Amine
327C7L2BXQ
BDBM10758
CTK2F3062
HMDB12275
P0085
WLN: Z2R
2-Fenylethylamin [Czech]
ACT01135
AS00484
EBD27214
LS10634
NSC10811
RL04441
RP19436
SCHEMBL330324
(+)-A-METHYLPHENETHYLAMINE HEMISULFATE SALT
(+)-alpha-Methylphenethylamine sulfate salt
bmse000377
C05332
Ethanamine, 2-phenyl-
Ethylamine, 2-phenyl-
FEMA 3220
HMS2267J14
HSDB 3526
UNII-327C7L2BXQ
DNC012267
DTXSID5058773
LS-3025
OR033956
OR176651
OR195879
OR253104
SBB058801
STL264196
1-Phenyl-2-amino-athan
2-Amino-fenylethan [Czech]
AURORA KA-7805
CHEBI:18397
ZINC6579654
AJ-61320
AK-44044
AN-23735
ANW-34793
BR-44044
KB-47544
LABOTEST-BB LTBB000487
NSC 10811
NSC-10811
PARAGOS 510015
SC-18356
MFCD00008184
Phenethylamine, purified by redistillation, >=99.5%
RARECHEM AL BW 0047
AI3-03117
DB-002852
RTR-000856
ST24032521
ST45255355
TR-000856
TX-016680
AKOS000119084
I01-0392
Q-201553
BRN 0507488
FEMA No. 3220
MLS001066395
MLS001075768
SMR000471837
(+/-)-ALPHA-METHYLPHENETHYLAMINE SULFATE SALT
64-04-0
LABOTEST-BB LT03331710
AZ0001-0092
OTAVA-BB 1038619
Phenethyl-1,2-13C2-amine
F2190-0396
1-Phenyl-2-amino-athan (GERMAN)
1-Phenyl-2-amino-athan [German]
MCULE-5305816256
NCGC00163366-01
2-phenylethanamine (ACD/Name 4.0)
2-phenylethylamine (ACD/Name 4.0)
EINECS 200-574-4
843-EP2272972A1
843-EP2272973A1
843-EP2277872A1
843-EP2281818A1
843-EP2284157A1
843-EP2284174A1
843-EP2292619A1
843-EP2295439A1
843-EP2305260A1
843-EP2308510A1
843-EP2308562A2
843-EP2371811A2
156-28-5 (hydrochloride)
MolPort-000-871-498
12463-EP2280001A1
12463-EP2314571A2
12463-EP2316826A1
21691-EP2284174A1
21691-EP2314571A2
79541-EP2305695A2
79541-EP2305696A2
79541-EP2305697A2
79541-EP2305698A2
71750-39-5 (sulfate)
Polystyrene A-NH2, extent of labeling: 0.8-1.2 mmol/g loading
5471-08-9 (sulfate[2:1])
60BC7032-7CEC-4B97-B365-EA6E475E6E3C
InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H
IUPAC name
2-phenylethanamine
SMILES
C1=CC=C(C=C1)CCN
Inchi
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Formula
C
8
H
1
1
N
PubChem ID
1001
Molweight
121.183
LogP
1.39
Atoms
20
Bonds
20
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Benzenoids
Amines
nitrogen compounds
mVOC Specific Details
Boiling Point
Degree
Reference
197.5 °C
PhysProp
194.5-195 deg C
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 1296
Volatilization
The Henry's Law constant for 2-phenylethylamine is estimated as 8.1X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2-phenylethylamine expected to volatilize slowly from water surfaces(2). Based on this estimated Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 50 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 365 days(SRC).
Literature:
(1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Solubility
Sol in water; freely sol in alc, ether
Literature:
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 1296
Soil Adsorption
The soil/water distribution coefficient (Kd) for 2-phenylethylamine was experimentally determined to be 2.1 in a silty-clay loam soil with an organic carbon content of 1.7%(1), which corresponds to a Koc value of 120(SRC). According to a classification scheme(2), this Koc value suggests that 2-phenylethylamine is expected to have high mobility in soil. The pKa of 2-phenylethylamine is 9.83(3), indicating that this compound will primarily exist in cation form in the environment and cations generally adsorb to organic carbon and clay more strongly than their neutral counterparts(4); however, aliphatic cations are more weakly sorbed than those associated with aromatic ring systems(1).
Literature:
(1) Nicholls PH; Organic Contaminants in the Environment. Jones KC, ed. Essex, England: Elsevier Sci Publ Ltd, Chpt 3, p. 95 (1991) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Lide DR, ed; CRC Handbook of Chemistry and Physics, 81st Ed. Boca Raton, FL: CRC Press LLC, p. 8-52 (2000) (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)
MS-Links
MS-MS Spectrum 227258
MS-MS Spectrum 21889
MS-MS Spectrum 227246
MS-MS Spectrum 227255
MS-MS Spectrum 227254
MS-MS Spectrum 227253
MS-MS Spectrum 20336
MS-MS Spectrum 227245
MS-MS Spectrum 20337
MS-MS Spectrum 227244
MS-MS Spectrum 227247
MS-MS Spectrum 227252
MS-MS Spectrum 21888
MS-MS Spectrum 227256
MS-MS Spectrum 20338
MS-MS Spectrum 227249
MS-MS Spectrum 227250
MS-MS Spectrum 227259
MS-MS Spectrum 227241
MS-MS Spectrum 227248
MS-MS Spectrum 227243
MS-MS Spectrum 227242
MS-MS Spectrum 227257
MS-MS Spectrum 227251
MS-MS Spectrum 21887
1D-NMR-Links
1D NMR Spectrum 4232
1D NMR Spectrum 5052
1D NMR Spectrum 3950
1D NMR Spectrum 5053
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Arthrobacter Globiformis
n/a
Schulz and Dickschat, 2007
Bacteria
Staphylococcus Schleiferi DSMZ 4807
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi V431
clinical isolate
Lemfack et al. 2016
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Arthrobacter Globiformis
n/a
n/a
Bacteria
Staphylococcus Schleiferi DSMZ 4807
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi V431
brain heart infusion medium
Porapak / GC/MS
no
Phthalic Acid
Mass-Spectra
Compound Details
Synonymous names
BENZENEDICARBOXYLICACID
Naphthalinate
o-Benzenedicarboxylate
PHTHALICACID
Alizarinate
Phthalinate
Naphthalinic acid
o-benzenedicarboxylic acid
o-Carboxybenzoate
o-dicarboxybenzene
Orthophthalic acid
XNGIFLGASWRNHJ-UHFFFAOYSA-N
Acide phtalique
Alizarinic acid
Kyselina ftalova
Phthalinic acid
phthals
Pathalic acid
phthalic acid
o-Carboxybenzoic acid
Pathalc acd
phthalsäure
ortho-phthalic acid
4kww
AC1L1AJQ
AC1Q1HCJ
Phthalate standard for IC
Phthalic acid, analytical standard
o-phthalic acid
1,2-benzenedicarboxylic acid
3,4-benzenedicarboxylic acid
CHEMBL1045
PHTHALIC ACID, ACS
SCHEMBL1808
Sunftal 20
Acide phtalique [French]
Kyselina ftalova [Czech]
s164
ACMC-209qya
NSC5348
6O7F7IX66E
H2983
HMDB02107
P0287
WLN: QVR BVQ
ZINC90750
benzene-1,2-dicarboxylic acid
DB02746
Phthalic acid, ~99%
RP22870
bmse000391
C01606
CCRIS 1446
HMS3039E17
HMS3604J03
HSDB 1339
Phthalic acid, European Pharmacopoeia (EP) Reference Standard
UNII-6O7F7IX66E
AK116685
BBL023724
DTXSID8021484
LS-1890
NSC 5348
NSC-5348
OR025173
OR183112
OR253495
OR331083
SBB058481
STL168879
benzene-1,2-dioic acid
CHEBI:29069
DSSTox_CID_1484
Phthalic acid, United States Pharmacopeia (USP) Reference Standard
AB1002491
AC-14464
AJ-10847
AN-20569
AN-24158
ANW-39200
BP-21159
DSSTox_GSID_21484
KB-59631
SC-67693
SC-74953
BDBM50080272
DSSTox_RID_76178
MFCD00002467
PHTHALIC ACID (CARBOXYL-13C)
AI3-02409
RTR-027988
ST24031536
ST50192167
AKOS000118898
I01-7091
J-523870
Phthalic acid, 99.5%
Phthalic acid, reagent grade, 98%
Z57127456
BRN 0608199
FT-0622644
MLS002152931
SMR001224528
88-99-3
1,2-Propylene glycol, bis(isooctyl phthalate)
Tox21_200915
3B1-008717
F3110-2832
CAS-88-99-3
4401-64-3
MCULE-4747891013
NCGC00090869-01
NCGC00090869-02
NCGC00258469-01
Phthalic acid, ACS reagent, >=99.5%
EINECS 201-873-2
Phthalic acid, SAJ special grade, >=99.0%
Phthalic acid, SAJ first grade, >=99.0%
Phthalic acid, Vetec(TM) reagent grade, 98%
1,2-Benzenedicarboxylic acid, 1-methyl-1,2-ethanediyl diisooctyl ester
MolPort-000-690-820
21176-EP2269988A2
21176-EP2270008A1
21176-EP2275413A1
21176-EP2284165A1
21176-EP2284178A2
21176-EP2284179A2
21176-EP2287156A1
21176-EP2292597A1
21176-EP2292617A1
21176-EP2295406A1
21176-EP2295438A1
21176-EP2298731A1
21176-EP2301924A1
21176-EP2301940A1
21176-EP2305219A1
21176-EP2305248A1
21176-EP2305663A1
21176-EP2305672A1
21176-EP2311807A1
21176-EP2311815A1
21176-EP2311824A1
21176-EP2314295A1
21176-EP2371805A1
21176-EP2374780A1
21176-EP2374781A1
21176-EP2374895A1
AB-131/40237186
827-27-0 (mono-hydrochloride salt)
10197-71-4 (hydrochloride salt)
877-24-7 (mono-potassium salt)
29801-94-3 (potassium salt)
15968-01-1 (di-hydrochloride salt)
4409-98-7 (di-potassium salt)
5793-85-1 (mono-calcium salt)
15656-86-7 (mono-barium salt)
33227-10-0 (mono-Ru salt)
4-09-00-03167 (Beilstein Handbook Reference)
Phthalic acid, ACS, 99.5% min. 100g
Phthalic acid, puriss. p.a., >=99.5% (T)
6838-85-3 (mono-lead(2+) salt)
InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12
IUPAC name
phthalic acid
SMILES
C1=CC=C(C(=C1)C(=O)O)C(=O)O
Inchi
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Formula
C
6
H
4
(COOH)
2
PubChem ID
1017
Molweight
166.132
LogP
1.29
Atoms
18
Bonds
18
H-bond Acceptor
4
H-bond Donor
2
Chemical Classification
Benzenoids
Acids
carboxylic acids
mVOC Specific Details
Volatilization
The Henry's Law constant for phthalic acid is estimated as 2X10-11 atm-cu m/mole(SRC) derived from its vapor pressure, 6.36X10-7 mm Hg(1), and water solubility, 6965 mg/L(2). This Henry's Law constant indicates that phthalic acid is expected to be essentially nonvolatile from water surfaces(3). Phthalic acid's Henry's Law constant indicates that volatilization from moist soil surfaces will not occur(SRC). Phthalic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature:
(1) Daubert TE, Danner RP; Physical And Thermodynamic Properties of Pure Chemicals: Data Compilation, Supplement 1 (1991) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 456 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc values were determined for an acidic forest soil (Podzol, 4.85% organic carbon, pH 2.8), an agricultural soil (Alfisol, 1.25% organic carbon, pH 6.7) and a sublimnic soil (sediment from Lake Constance, Germany, 1.58% organic carbon, pH 7.1) as 31, 2 and 2, respectively(1). According to a classification scheme(2), these Koc values suggest that phthalic acid is expected to have very high mobility in soil. Phthalic acid adsorbs strongly to aluminum and iron oxides via a surface ligand exchange reaction(3). Adsorptivity is sensitive to pH; for aluminum oxide the fraction absorbed is >0.8 below pH 6 and falls below 0.1 above pH 7.5(3).
Literature:
(1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Ainsworth CC et al; pp 125-44 in Sorption and Degradation of Pesticides in Soil Sci Soc Spec Publ 32 (1993)
Vapor Pressure
Pressure
Reference
6.36X10-7 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 5728 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201840
MS-MS Spectrum 2005 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5725 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 5726 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 5727 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 5729 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 2006 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2004 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Pseudomonas Putida BP25
na
black pepper root
Sheoran et al., 2015
Bacteria
Serratia Spp. B2675
n/a
Bruce et al., 2004
Bacteria
Serratia Spp. B675
n/a
Bruce et al., 2004
Fungi
Lentinula Edodes
na
na
Çağlarırmak et al., 2007
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
N/a
Marine Streptomycete (isolate B6007)
n/a
Stritzke et al., 2004
Bacteria
Pseudomonas Simiae AU
na
rhizosphere of a soybean field in the province of Rajasthan, India
Vaishnav et al., 2016
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Pseudomonas Putida BP25
Luria Bertani Agar
Solvent extraction with hexane, GC/MS
No
Bacteria
Serratia Spp. B2675
n/a
n/a
Bacteria
Serratia Spp. B675
n/a
n/a
Fungi
Lentinula Edodes
na
GC/MS
No
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
N/a
Marine Streptomycete (isolate B6007)
n/a
n/a
Bacteria
Pseudomonas Simiae AU
Nutrient broth; King's B agar
GC/MS
No
Toluene
Mass-Spectra
Compound Details
Synonymous names
methylbenzene
methylbenzol
Phenylmethane
Benzylidyne radical
paratoluene
methacide
monomethyl benzene
YXFVVABEGXRONW-UHFFFAOYSA-N
Anisen
Cresyl
Dracyl
Otoline
Tolueen
Toluen
toluene
Toluene, Spectrophotometric Grade
Tolueno
toluol
Toluolo
methyl-Benzene
phenyl methane
para-toluene
1-Methylbenzene
2-methylbenzene
4-methylbenzene
p-toluene
Toluene HPLC grade
Toluene, analytical standard
Toluene, anhydrous
Toluene, Environmental Grade
Toluene, Semiconductor Grade
AC1L1ATE
tolu-sol
Toluene ACS Grade
Toluene Reagent Grade ACS
toluene-
antisal 1a
Benzene, methyl
4i7k
Toluene disproportionation catalyst ZA-90
2-methyl benzene
AC1L4W1C
ACMC-20egwh
Toluene (Technical)
Toluene, ACS reagent
Toluene, HPLC Grade
Toluene, suitable for determination of dioxins
CHEMBL9113
Residual Solvent - Toluene
Toluene, for HPLC
Tolueno [Spanish]
Toluolo [Italian]
Benzene, methyl-
GTPL5481
Methane, phenyl-
PHENYL, METHYL-
Tolueen [Dutch]
TOLUENE- D8
Toluene, pharmaceutical secondary standard; traceable to USP
CP 25
LS-26
Toluen [Czech]
Toluene GC, for residue analysis
UN1294
3FPU23BG52
HSDB 131
S0638
WLN: 1R
BIDD:ER0288
RL00380
C01455
CCRIS 2366
LTBB002867
OTOLINE (9CI)
RCRA waste number U220
UNII-3FPU23BG52
ZINC967534
NSC406333
OR034283
OR079732
OR199992
OR242367
OR252118
OR256430
OR274999
OR328992
UN 1294
ZB015462
300204X
A801937
CHEBI:17578
DSSTox_CID_1360
NCI-C07272
AN-42912
ANW-44012
DSSTox_GSID_21360
KB-54750
SC-19104
BDBM50008558
Caswell No. 859
DSSTox_RID_76107
MFCD00008512
Toluene, 99.5%
Toluene, LR, >=99%
AI3-02261
NSC 406333
NSC-406333
RTR-002003
TR-002003
AKOS015840411
EPA Pesticide Chemical Code 080601
I01-4407
RCRA waste no. U220
Toluene, ACS spectrophotometric grade, >=99.5%
ZINC100116646
FT-0626841
FT-0654077
FT-0659221
Toluene, Laboratory Reagent, >=99.3%
Toluene, suitable for scintillation, >=99.7%
Poly(1,4-phenylenemethylene)(9CI)
Toluene, 99% 1L
Toluene, anhydrous, 99.8%
Toluene, purification grade, 99.8%
Toluene, LR, rectified, 99%
Toluene, technical grade, 95.0%
Tox21_111042
Tox21_201224
108-88-3
Toluene, ACS reagent, >=99.5%
Toluene, AR, >=99.5%
Toluene, ASTM, 99.5%
Toluene, PRA grade, >=99.8%
Toluene, UV HPLC spectroscopic, 99.5%
MCULE-4817136027
NCGC00090939-01
NCGC00090939-02
NCGC00090939-03
NCGC00258776-01
Toluene, for HPLC, >=99.8%
Toluene, for HPLC, >=99.9%
Toluene, HPLC grade, 99.8%
Toluene, JIS special grade, >=99.5%
Toluene, LR, sulfur free, 99%
CAS-108-88-3
EINECS 203-625-9
Toluene, for HPLC, 99.9%
Toluene, SAJ first grade, >=99.0%
50643-04-4
Toluene [UN1294] [Flammable liquid]
941-EP0930075A1
941-EP2269975A2
941-EP2269977A2
941-EP2269978A2
941-EP2269979A1
941-EP2269985A2
941-EP2269986A1
941-EP2269987A1
941-EP2269988A2
941-EP2269989A1
941-EP2269990A1
941-EP2269991A2
941-EP2269992A1
941-EP2269993A1
941-EP2269995A1
941-EP2269997A2
941-EP2270000A1
941-EP2270001A1
941-EP2270002A1
941-EP2270003A1
941-EP2270004A1
941-EP2270006A1
941-EP2270008A1
941-EP2270009A1
941-EP2270010A1
941-EP2270011A1
941-EP2270014A1
941-EP2270101A1
941-EP2270113A1
941-EP2270114A1
941-EP2270505A1
941-EP2272509A1
941-EP2272516A2
941-EP2272517A1
941-EP2272537A2
941-EP2272813A2
941-EP2272817A1
941-EP2272822A1
941-EP2272825A2
941-EP2272827A1
941-EP2272828A1
941-EP2272829A2
941-EP2272830A1
941-EP2272831A1
941-EP2272832A1
941-EP2272834A1
941-EP2272835A1
941-EP2272837A1
941-EP2272838A1
941-EP2272839A1
941-EP2272840A1
941-EP2272841A1
941-EP2272842A1
941-EP2272843A1
941-EP2272844A1
941-EP2272847A1
941-EP2272848A1
941-EP2272849A1
941-EP2272935A1
941-EP2274983A1
941-EP2275102A1
941-EP2275395A2
941-EP2275401A1
941-EP2275403A1
941-EP2275404A1
941-EP2275407A1
941-EP2275409A1
941-EP2275410A1
941-EP2275411A2
941-EP2275413A1
941-EP2275414A1
941-EP2275415A2
941-EP2275416A1
941-EP2275418A1
941-EP2275427A1
941-EP2275469A1
941-EP2277848A1
941-EP2277858A1
941-EP2277861A1
941-EP2277865A1
941-EP2277867A2
941-EP2277871A1
941-EP2277875A2
941-EP2277877A1
941-EP2277878A1
941-EP2277880A1
941-EP2277881A1
941-EP2279750A1
941-EP2280000A1
941-EP2280001A1
941-EP2280003A2
941-EP2280004A1
941-EP2280005A1
941-EP2280006A1
941-EP2280007A1
941-EP2280008A2
941-EP2280009A1
941-EP2280010A2
941-EP2280011A1
941-EP2280012A2
941-EP2280014A2
941-EP2280020A1
941-EP2280021A1
941-EP2281563A1
941-EP2281810A1
941-EP2281812A1
941-EP2281813A1
941-EP2281815A1
941-EP2281817A1
941-EP2281818A1
941-EP2281819A1
941-EP2281820A2
941-EP2281821A1
941-EP2281822A1
941-EP2281899A2
941-EP2284148A1
941-EP2284149A1
941-EP2284150A2
941-EP2284151A2
941-EP2284152A2
941-EP2284153A2
941-EP2284155A2
941-EP2284156A2
941-EP2284157A1
941-EP2284158A1
941-EP2284159A1
941-EP2284160A1
941-EP2284164A2
941-EP2284165A1
941-EP2284167A2
941-EP2284168A2
941-EP2284169A1
941-EP2284170A1
941-EP2284172A1
941-EP2284174A1
941-EP2284920A1
941-EP2286811A1
941-EP2286915A2
941-EP2287140A2
941-EP2287141A1
941-EP2287147A2
941-EP2287148A2
941-EP2287150A2
941-EP2287152A2
941-EP2287153A1
941-EP2287154A1
941-EP2287155A1
941-EP2287156A1
941-EP2287157A1
941-EP2287159A1
941-EP2287161A1
941-EP2287162A1
941-EP2287165A2
941-EP2287166A2
941-EP2287167A1
941-EP2287168A2
941-EP2287940A1
941-EP2289509A2
941-EP2289510A1
941-EP2289868A1
941-EP2289876A1
941-EP2289877A1
941-EP2289879A1
941-EP2289883A1
941-EP2289884A1
941-EP2289885A1
941-EP2289887A2
941-EP2289888A2
941-EP2289890A1
941-EP2289892A1
941-EP2289893A1
941-EP2289894A2
941-EP2289896A1
941-EP2289897A1
941-EP2289965A1
941-EP2292227A2
941-EP2292228A1
941-EP2292233A2
941-EP2292586A2
941-EP2292589A1
941-EP2292592A1
941-EP2292593A2
941-EP2292595A1
941-EP2292596A2
941-EP2292597A1
941-EP2292599A1
941-EP2292601A1
941-EP2292602A1
941-EP2292603A1
941-EP2292604A2
941-EP2292606A1
941-EP2292607A2
941-EP2292609A1
941-EP2292610A1
941-EP2292612A2
941-EP2292615A1
941-EP2292617A1
941-EP2292618A1
941-EP2292619A1
941-EP2292620A2
941-EP2292621A1
941-EP2292622A1
941-EP2292624A1
941-EP2292628A2
941-EP2292629A1
941-EP2293650A1
941-EP2295053A1
941-EP2295399A2
941-EP2295401A2
941-EP2295406A1
941-EP2295407A1
941-EP2295409A1
941-EP2295410A1
941-EP2295411A1
941-EP2295412A1
941-EP2295413A1
941-EP2295414A1
941-EP2295415A1
941-EP2295416A2
941-EP2295417A1
941-EP2295418A1
941-EP2295419A2
941-EP2295420A1
941-EP2295421A1
941-EP2295423A1
941-EP2295425A1
941-EP2295426A1
941-EP2295427A1
941-EP2295429A1
941-EP2295432A1
941-EP2295433A2
941-EP2295437A1
941-EP2295438A1
941-EP2295439A1
941-EP2295503A1
941-EP2298312A1
941-EP2298313A1
941-EP2298729A1
941-EP2298731A1
941-EP2298734A2
941-EP2298735A1
941-EP2298736A1
941-EP2298737A1
941-EP2298739A1
941-EP2298740A1
941-EP2298741A1
941-EP2298742A1
941-EP2298743A1
941-EP2298744A2
941-EP2298745A1
941-EP2298746A1
941-EP2298747A1
941-EP2298748A2
941-EP2298749A1
941-EP2298750A1
941-EP2298751A2
941-EP2298752A1
941-EP2298753A1
941-EP2298754A1
941-EP2298755A1
941-EP2298756A1
941-EP2298757A2
941-EP2298758A1
941-EP2298759A1
941-EP2298761A1
941-EP2298763A1
941-EP2298764A1
941-EP2298765A1
941-EP2298767A1
941-EP2298768A1
941-EP2298770A1
941-EP2298771A2
941-EP2298772A1
941-EP2298774A1
941-EP2298775A1
941-EP2298776A1
941-EP2298777A2
941-EP2298778A1
941-EP2298779A1
941-EP2298780A1
941-EP2298783A1
941-EP2298828A1
941-EP2299326A1
941-EP2299509A1
941-EP2299510A1
941-EP2299785A1
941-EP2301536A1
941-EP2301538A1
941-EP2301627A1
941-EP2301911A1
941-EP2301918A1
941-EP2301919A1
941-EP2301920A1
941-EP2301921A1
941-EP2301922A1
941-EP2301923A1
941-EP2301924A1
941-EP2301925A1
941-EP2301926A1
941-EP2301927A1
941-EP2301928A1
941-EP2301929A1
941-EP2301930A1
941-EP2301931A1
941-EP2301932A1
941-EP2301933A1
941-EP2301934A1
941-EP2301935A1
941-EP2301936A1
941-EP2301937A1
941-EP2301939A1
941-EP2301940A1
941-EP2301983A1
941-EP2302003A1
941-EP2302015A1
941-EP2305219A1
941-EP2305250A1
941-EP2305254A1
941-EP2305257A1
941-EP2305625A1
941-EP2305627A1
941-EP2305633A1
941-EP2305636A1
941-EP2305637A2
941-EP2305640A2
941-EP2305641A1
941-EP2305642A2
941-EP2305643A1
941-EP2305646A1
941-EP2305647A1
941-EP2305648A1
941-EP2305649A1
941-EP2305650A1
941-EP2305651A1
941-EP2305652A2
941-EP2305655A2
941-EP2305656A1
941-EP2305658A1
941-EP2305659A1
941-EP2305660A1
941-EP2305662A1
941-EP2305664A1
941-EP2305666A1
941-EP2305667A2
941-EP2305668A1
941-EP2305669A1
941-EP2305671A1
941-EP2305672A1
941-EP2305674A1
941-EP2305675A1
941-EP2305676A1
941-EP2305677A1
941-EP2305679A1
941-EP2305680A2
941-EP2305682A1
941-EP2305684A1
941-EP2305685A1
941-EP2305686A1
941-EP2305687A1
941-EP2305688A1
941-EP2305695A2
941-EP2305696A2
941-EP2305697A2
941-EP2305698A2
941-EP2305769A2
941-EP2305808A1
941-EP2305825A1
941-EP2306788A1
941-EP2306789A1
941-EP2308471A1
941-EP2308479A2
941-EP2308492A1
941-EP2308510A1
941-EP2308562A2
941-EP2308812A2
941-EP2308828A2
941-EP2308831A1
941-EP2308833A2
941-EP2308838A1
941-EP2308839A1
941-EP2308840A1
941-EP2308841A2
941-EP2308843A1
941-EP2308844A2
941-EP2308845A2
941-EP2308846A2
941-EP2308848A1
941-EP2308849A1
941-EP2308850A1
941-EP2308851A1
941-EP2308853A1
941-EP2308854A1
941-EP2308857A1
941-EP2308858A1
941-EP2308861A1
941-EP2308862A1
941-EP2308864A1
941-EP2308865A1
941-EP2308867A2
941-EP2308868A1
941-EP2308869A1
941-EP2308870A2
941-EP2308871A1
941-EP2308872A1
941-EP2308873A1
941-EP2308874A1
941-EP2308875A1
941-EP2308876A1
941-EP2308877A1
941-EP2308879A1
941-EP2308880A1
941-EP2308882A1
941-EP2308926A1
941-EP2308960A1
941-EP2309564A1
941-EP2309584A1
941-EP2311455A1
941-EP2311464A1
941-EP2311801A1
941-EP2311802A1
941-EP2311803A1
941-EP2311804A2
941-EP2311805A1
941-EP2311806A2
941-EP2311807A1
941-EP2311808A1
941-EP2311811A1
941-EP2311813A1
941-EP2311814A1
941-EP2311815A1
941-EP2311816A1
941-EP2311817A1
941-EP2311818A1
941-EP2311820A1
941-EP2311822A1
941-EP2311823A1
941-EP2311824A1
941-EP2311826A2
941-EP2311827A1
941-EP2311829A1
941-EP2311830A1
941-EP2311831A1
941-EP2311835A1
941-EP2311836A1
941-EP2314295A1
941-EP2314558A1
941-EP2314571A2
941-EP2314574A1
941-EP2314575A1
941-EP2314576A1
941-EP2314577A1
941-EP2314578A1
941-EP2314579A1
941-EP2314581A1
941-EP2314582A1
941-EP2314583A1
941-EP2314585A1
941-EP2314586A1
941-EP2314587A1
941-EP2314588A1
941-EP2314590A1
941-EP2314591A1
941-EP2314593A1
941-EP2315303A1
941-EP2315502A1
941-EP2316452A1
941-EP2316457A1
941-EP2316824A1
941-EP2316825A1
941-EP2316826A1
941-EP2316827A1
941-EP2316829A1
941-EP2316831A1
941-EP2316832A1
941-EP2316833A1
941-EP2316835A1
941-EP2316836A1
941-EP2370383A2
941-EP2371795A1
941-EP2371797A1
941-EP2371798A1
941-EP2371800A1
941-EP2371804A1
941-EP2371805A1
941-EP2371810A1
941-EP2371811A2
941-EP2371812A1
941-EP2371813A1
941-EP2371814A1
941-EP2371831A1
941-EP2372804A1
941-EP2374454A1
941-EP2374783A1
941-EP2374787A1
941-EP2374788A1
941-EP2374790A1
941-EP2374895A1
941-EP2377841A1
941-EP2377845A1
941-EP2377847A1
941-EP2378585A1
941-EP2380568A1
941-EP2380867A1
941-EP2380873A1
941-EP2380874A2
EC 203-625-9
SR-01000944565
Toluene, AR, rectified, 99.5%
4489-EP2272846A1
Toluene, suitable for 5000 per JIS, for residue analysis
1053657-77-4
1202864-97-8
Toluene [UN1294] [Flammable liquid]
28403-EP2269977A2
28403-EP2311830A1
28403-EP2314581A1
28443-EP2269995A1
28443-EP2275403A1
28443-EP2284178A2
28443-EP2284179A2
28443-EP2292615A1
28443-EP2298738A1
28443-EP2298776A1
28443-EP2301627A1
28443-EP2301937A1
28443-EP2305685A1
28443-EP2305686A1
28443-EP2311464A1
28443-EP2314581A1
28443-EP2371805A1
28443-EP2377847A1
48782-EP2272834A1
48782-EP2275398A1
48782-EP2284165A1
48782-EP2298745A1
48782-EP2301929A1
48782-EP2301935A1
48782-EP2305674A1
48782-EP2311812A1
56745-EP2272846A1
56745-EP2275408A1
56745-EP2275422A1
56745-EP2277862A2
56745-EP2277868A1
56745-EP2277869A1
56745-EP2277870A1
56745-EP2281861A2
56745-EP2284166A1
56745-EP2287164A1
56745-EP2289483A1
56745-EP2289881A1
56745-EP2292608A1
56745-EP2292616A1
56745-EP2292625A1
56745-EP2295422A2
56745-EP2295436A1
56745-EP2298076A1
56745-EP2298077A1
56745-EP2298305A1
56745-EP2298749A1
56745-EP2298762A2
56745-EP2298769A1
56745-EP2298773A1
56745-EP2301353A1
56745-EP2305031A1
56745-EP2305033A1
56745-EP2305034A1
56745-EP2305035A1
56745-EP2308866A1
56745-EP2308878A2
56745-EP2371806A1
56745-EP2371807A1
56745-EP2371823A1
56745-EP2374791A1
56745-EP2380874A2
Toluene, p.a., 99.5%
133890-EP2275410A1
133890-EP2295420A1
SR-01000944565-1
Toluene liquid density, NIST(R) SRM(R) 211d
Toluene, for residue analysis, >=99.8% (GC)
Toluene, anhydrous, ZerO2(TM), 99.8%
Toluene, for HPLC, >=99.7% (GC)
Toluene, puriss., >=99.5% (GC)
TOLUENE (TECHNICAL) (SEE ALSOTOLUENE (NITRATION GRADE) NTP10009-V)
TOLUENE (SEE ALSO TOLUENE (TECHNICAL), NTP 11617-L)
Toluene, suitable for 300 per JIS, for residue analysis, >=99.8%
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, suitable for 1000 per JIS, for residue analysis, >=99.8%
Toluene, p.a., ACS reagent, reag. ISO, 99.5%
Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC)
InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H
Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%
Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC)
IUPAC name
toluene
SMILES
CC1=CC=CC=C1
Inchi
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
Formula
C
6
H
5
CH
3
PubChem ID
1140
Molweight
92.141
LogP
2.49
Atoms
15
Bonds
15
H-bond Acceptor
0
H-bond Donor
0
Chemical Classification
Benzenoids
alkylbenzenes
mVOC Specific Details
Volatilization
The Henry's Law constant for toluene is 6.64X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that toluene is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.9 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3.8 days(SRC). Toluene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Toluene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 28.4 mm Hg(3). The air-water interface equilibrium partitioning coefficient for toluene, at a concentration of 0.47 mg/L, has been reported to be 0.223, 0.226, 0.273, and 0.336 at 26.9, 31.9, 36.9, and 41.9 deg C, respectively(4). A first-order volatilization rate calculated for toluene from water using an inverse reactive simulation was reported as 6.62X10-6/sec(5). The volatilization half-life of toluene from a water column of one meter depth was estimated to be 5.18 hours(6). Toluene was reported to have a disappearance half-life of <2 days due to volatilization in two different soil types, a Captina silt loam and a McLaurin sandy loam(7).
Literature:
(1) Mackay D et al; Environ Sci Technol 13: 333-6 (1979) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (4) Cheng W-H et al; Atmos Environ 37: 4807-4815 (2003) (5) Keefe SH et al; Environ Sci Technol 38: 2209-2216 (2004) (6) Mackay D, Leinonen PJ; Environ Sci Technol 9: 1178-80 (1975) (7) Anderson TA et al; J Environ Qual 20:420-4 (1991)
Soil Adsorption
The Koc of toluene was reported as 178 in a sandy soil(1) and as 37 (Wendover silty loam), 160 (Grimsby silt loam), 160 (Vaudreil sandy loam) and 46 (sandy soil)(2). The Koc of toluene in lake sediment was measured as 166(3). According to a classification scheme(4), these measured Koc values suggest that toluene is expected to have high to moderate mobility in soil.
Literature:
(1) Wilson JT et al; J Environ Qual 10: 501-6 (1981) (2) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (3) Kan AT et al; Environ Sci Technol 32: 892-902 (1998) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature:
#In association with clay minerals, toluene's adsorption is inversely proportional to the pH of the soil. Approximately 40-70% of toluene applied to the surface of sandy soils is volatilized.
Literature:
IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: http://monographs.iarc.fr/ENG/Classification/index.php, p. V47: 90 (1989)
Vapor Pressure
Pressure
Reference
28.4 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 86467
MS-MS Spectrum 86466
MS-MS Spectrum 86468
MS-MS Spectrum 148771
MS-MS Spectrum 148770
MS-MS Spectrum 148772
1D-NMR-Links
1D NMR Spectrum 2126 - JEOL 90 MHz 1H NMR
1D NMR Spectrum 3445 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Antrodia Cinnamomea ATCC 200183
na
na
Lu et al., 2014
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
Bacteria
Burkholderia Sp. AD24
bacterial interations
rhizosphere and bulk soil of Carex arenaria
Tyc et al. 2017
Bacteria
Burkholderia Tropica MTo431
n/a
Tenorio-Salgado et al., 2013
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Paenibacillus Sp. AD87
bacterial interations
rhizosphere and bulk soil of Carex arenaria
Tyc et al. 2017
Bacteria
Pseudomonas Fragi 25P
n/a
Ercolini et al., 2009
Bacteria
Serratia Proteamaculans 42M
n/a
Ercolini et al., 2009
Fungi
Tuber Aestivum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Borchii
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Brumale
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Excavatum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Antrodia Cinnamomea ATCC 200183
PDA
GC/MS
Yes
Fungi
Tuber Aestivum
n/a
Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Bacteria
Burkholderia Sp. AD24
TSBA
GC-Q-TOF
no
Bacteria
Burkholderia Tropica MTo431
Potato dextrose agar
Headspace trapping/ GC-MS
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
Bacteria
Paenibacillus Sp. AD87
TSBA
GC-Q-TOF
no
Bacteria
Pseudomonas Fragi 25P
n/a
n/a
Bacteria
Serratia Proteamaculans 42M
n/a
n/a
Fungi
Tuber Aestivum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Borchii
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Brumale
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Excavatum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Diphenylmethanone
Mass-Spectra
Compound Details
Synonymous names
diphenylmethanone
alpha-Oxodiphenylmethane
Benzoylbenzene
Diphenylketone
BENZOPHENONE
phenylketone
Benzophenon
Benzophenone Flakes
BENZOPHE
Benzophenon krist
Diphenyl-methanon
diphenyl-methanone
meta-benzophenone
RWCCWEUUXYIKHB-UHFFFAOYSA-N
alpha-Oxoditane
Benzophenone FCC
Benzophenone, analytical standard
Diphenyl ketone
Phenyl ketone
Kayacure bp
Ph2CO
.alpha.-Oxodiphenylmethane
1dzp
AC1Q5CWD
Ketone, diphenyl
Benzophenone, pharmaceutical secondary standard; traceable to PhEur
AC1L1F6B
Methanone, diphenyl-
.alpha.-Oxoditane
Benzene, benzoyl-
WLN: RVR
Benzophenone, European Pharmacopoeia (EP) Reference Standard
KSC174M3P
UPCMLD-DP071
ACMC-20aj4t
BENZOPHENONE (DIPHENYL-KETONE)
BENZOPHENONE (8CI)
CHEMBL90039
NSC8077
PubChem20909
SCHEMBL17745
701M4TTV9O
B0083
BDBM22726
Benzophenone, United States Pharmacopeia (USP) Reference Standard
CCRIS 629
CTK0H4637
Adjutan 6016
AS01184
BIDD:ER0022
BIDD:PXR0008
DB01878
LS-619
NE10260
RP24333
Benzophenone, purified by sublimation, >=99%
C06354
FEMA 2134
HMS2268A24
HSDB 6809
UNII-701M4TTV9O
ZINC968233
DTXSID0021961
NSC 8077
NSC-8077
OR002968
OR208009
OR208010
SBB040865
STL363250
ZB015526
CHEBI:41308
DSSTox_CID_1961
AB1002070
AN-43310
BP-21212
Caswell No. 081G
DSSTox_GSID_21961
EBD2761160
KB-75396
LABOTEST-BB LTBB001874
SC-65188
TRA0083729
DSSTox_RID_76429
MFCD00003076
ZINC00968233
AI3-00754
Benzophenone, ReagentPlus(R), >=99%
DB-061602
RTR-023462
ST50214455
TIMTEC-BB SBB040865
AKOS000119029
Benzophenone, ReagentPlus(R), 99%
EPA Pesticide Chemical Code 000315
I14-8023
Q-200691
UPCMLD-DP071:001
FEMA No. 2134
FT-0622720
FT-0693251
Melting point standard 47-49C, analytical standard
METHANONE, DIPHENYL- (9CI)
MLS001055400
SMR000112143
Benzophenone, >=99%, FCC, FG
Benzophenone, for synthesis, 98.0%
Benzophenone, 99% 250g
OTAVA-BB 1043895
Tox21_113465
Tox21_202425
Tox21_300058
119-61-9
Benzophenone, SAJ first grade, >=99.0%
Benzophenone, Vetec(TM) reagent grade, 98%
F0001-0309
METTLER-TOLEDO(R) CALIBRATION SUBSTANCE ME 18870
Z1245792986
AKOS BBS-00004333
MCULE-7496069620
NCGC00090787-01
NCGC00090787-03
NCGC00090787-04
NCGC00090787-05
NCGC00090787-06
NCGC00090787-07
NCGC00090787-08
NCGC00254183-01
NCGC00259974-01
CAS-119-61-9
EINECS 204-337-6
Tox21_113465_1
852361-03-6
Benzophenone, purum, >=99.0% (GC)
MolPort-000-872-026
Mettler-Toledo Calibration substance ME 18870, Benzophenone, for the calibration of the thermosystem 900, traceable to primary standards (LGC)
3-((R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine
InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10
IUPAC name
diphenylmethanone
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
Inchi
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
Formula
C
6
H
5
COC
6
H
5
PubChem ID
3102
Molweight
182.222
LogP
3.43
Atoms
24
Bonds
25
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Benzenoids
Ketones
mVOC Specific Details
Volatilization
The Henry's Law constant for benzophenone is estimated as 1.9X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 1.93X10-3 mm Hg(1), and water solubility, 137 mg/L(2). This Henry's Law constant indicates that benzophenone is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 15 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 110 days(SRC). Benzophenone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzophenone is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature:
(1) Yaws CL; Chemical Properties Handbook: Physical, Thermodynamic, Environmental, Transport, Safety, and Health Related Properties for Organic and Inorganic Chemicals. New York, NY: McGraw-Hill p.117 (1999) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed. Boca Raton, FL: CRC Press, p. 939 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Kd for benzophenone was measured to be 2.71 on a red earth soil from Australia with an organic matter content of 1.09%(1), corresponding to a Koc of about 430(SRC). The average Koc value from three soils was measured to be 517(2). According to a classification scheme(3), these Koc values suggest that benzophenone is expected to have moderate to low mobility in soil. Benzophenone was detected (concentration below 0.500 ug/L) in both the treated effluent applied at the top of a 2.4 m long, 32.5 cm diameter soil column and in the drainage collected from the bottom of the column after 23 days(4).
Literature:
(1) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (2) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Cordy GE et al; Ground Water Monit Remed 24: 58-69 (2004)
Vapor Pressure
Pressure
Reference
1.93X10-3 mm Hg at 25 deg C (est)
Yaws CL; Chemical Properties Handbook: Physical, Thermodynamic, Environmental, Transport, Safety, and Health Related Properties for Organic and Inorganic Chemicals. New York: McGraw-Hill p.117 (1999)
MS-Links
MS-MS Spectrum 148792
MS-MS Spectrum 86488
MS-MS Spectrum 148793
MS-MS Spectrum 148791
MS-MS Spectrum 86489
MS-MS Spectrum 86487
1D-NMR-Links
1D NMR Spectrum 2179 - JEOL 90 MHz 1H NMR
1D NMR Spectrum 2868 - NEVA 15.09 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
2-hydroxy-3-phenylpropanoic Acid
Mass-Spectra
Compound Details
Synonymous names
alpha-Hydroxybenzenepropanoate
a-Hydroxybenzenepropanoate
alpha-Hydroxybenzenepropanoic acid
a-Hydroxybenzenepropanoic acid
Phenyllactate
beta-Phenyllactate
VOXXWSYKYCBWHO-UHFFFAOYSA-N
b-Phenyllactate
DL-alpha-Hydroxyhydrocinnamic acid
DL-BETA-PHENYLLACTICACID
beta-Phenyllactic acid
Benzyl-glycolic Acid
DL-alpha-Hydroxycinnamic acid
DL-beta-Phenyllactate
DL-Phenyllactic acid
3-phenyllactate
b-phenyllactic acid
DL-b-Phenyllactate
AC1L1GUN
AC1Q5SSS
DL -alpha-Hydroxyhydrocinnamic acid
DL-beta-Phenyllactic acid
3-Phenyllactic acid
L-beta-Phenyllactic acid
DL-3-Phenyllactate
DL-b-Phenyllactic acid
Benzenepropanoic acid, alpha-hydroxy-
2-Hydroxy-3-phenylpropionate
3-Phenyl-2-hydroxypropanoate
DL-3-Phenyllactic acid
Benzenepropanoic acid, a-hydroxy-
L-beta-PHENYL LACTIC ACID
2-Hydroxy-3-phenylpropanoic acid
2-Hydroxy-3-phenylpropionic acid
3-Phenyl 2-hydroxypropanoic acid
3-Phenyl-2-hydroxypropanoic acid
3-Phenyl-2-hydroxypropionic acid
DL-.alpha.-Hydroxycinnamic acid
NSC2627
SCHEMBL57558
CTK4C8943
DL-2-Hydroxy-3-phenylpropionate
HMDB00779
Y0491
ACMC-209f8j
ACMC-209oq6
DL-.beta.-Phenyllactic acid
RP22908
DL-2-Hydroxy-3-phenylpropanoic acid
DL-2-Hydroxy-3-phenylpropionic acid
2-hydroxy-3-phenyl-propanoic acid
2-hydroxy-3-phenyl-propionic acid
2-Hydroxy-3-phenylpropanoic acid #
Ba 2653
BC224313
CHEMBL1778420
NSC 2627
NSC-2627
OR012835
OR184798
SBB012365
ST069356
Benzenepropanoic acid, .alpha.-hydroxy-
CHEBI:25998
DL-|A-oC>>uCa>> Ea(1)ethEa
AK-44827
AN-10774
AN-10775
KB-75501
SC-96045
(R)-3-Phenyllactic acid
DL -2-Hydroxy-3-phenylpropanoic acid
L(-)-3-Phenyllacticacid
Lactic acid, 3-phenyl-
MFCD00065928
AI3-50440
AM20060840
DB-056660
L -2-Hydroxy-3-phenylpropanoic acid
TR-033393
(1)-3-Phenyllactic acid
AKOS009103896
DL-3-Phenyllactic acid, >=98%
I01-2227
W-203882
FT-0624395
FT-0625405
FT-0627624
I14-19847
(?)-2-Hydroxy-3-phenylpropanoic acid
156-05-8
828-01-3
F9995-2643
Z2582143609
(+-)-3-Phenyllactic acid
(RS)-2-hydroxy-3-phenyl propanoic acid
MCULE-9508817950
(+)-2-Hydroxy-3-phenylpropanoic acid
EINECS 212-580-4
EINECS 230-803-3
EINECS 243-726-5
Lactic acid, 3-phenyl-, DL-
(+/-)-3-Phenyllactic acid
MolPort-003-939-067
(+/-)-2-Hydroxy-3-phenylpropanoic acid
(+/-)-2-Hydroxy-3-phenylpropionic acid
DL-|A-+/-(1/2)>>uEeEa
Benzenepropanoic acid, .alpha.-hydroxy-, (S)-
57618-26-5 (Ca salt)
57618-25-4 (mono-Na salt)
8C1DB5C8-C19C-4963-8F3E-B683EAB4B04F
( inverted exclamation markA)-2-oC>>u-3-+/-(1/2)>>u+/-uEa
IUPAC name
2-hydroxy-3-phenylpropanoic acid
SMILES
C1=CC=C(C=C1)CC(C(=O)O)O
Inchi
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Formula
C
9
H
1
0
O
3
PubChem ID
3848
Molweight
166.176
LogP
1.18
Atoms
22
Bonds
22
H-bond Acceptor
3
H-bond Donor
2
Chemical Classification
Benzenoids
Acids
Alcohols
carboxylic acids
mVOC Specific Details
MS-Links
MS-MS Spectrum 201700
MS-MS Spectrum 16329
MS-MS Spectrum 201698
MS-MS Spectrum 4663 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4660 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 9658
MS-MS Spectrum 1107 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201699
MS-MS Spectrum 4662 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 9656
MS-MS Spectrum 4659 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 9657
MS-MS Spectrum 4661 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 1109 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 1108 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 16328
MS-MS Spectrum 16330
MS-Links
GC-MS Spectrum 1269 - GC-MS (2 TMS)
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Bjerkandera Adusta
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Bjerkandera Adusta
n/a
n/a
Methyl 2-hydroxybenzoate
Mass-Spectra
Compound Details
Synonymous names
Wintergruenoel
Gaultheriaoel
methyl hydroxybenzoate
Methylester kyseliny salicylove
Metylester kyseliny salicylove
Panalgesic
Theragesic
Flucarmit
methyl salicylate
Methyl2-Hydroxybenzoate
Methylis salicylas
OSWPMRLSEDHDFF-UHFFFAOYSA-N
PredaLure
2-Carbomethoxyphenol
Analgit
Betula
Exagien
Methyl o-hydroxybenzoate
Synthetic Wintergreen Oil
Wintergreen oil
Anthrapole ND
Gaultheria oil
Natural Wintergreen Oil
paragraph sign notAIUO
paragraph sign notCaOI
salicylate methyl ester
Spicewood Oil
Betula Lenta
Methyl salicylate, analytical standard
salicylic acid methyl
Teaberry oil
Betula oil
Birch oil
Methyl 2-hydroxybenzoate
methyl-2-hydroxybenzoate
OIL OF WINTERGREEN
Salicylic Acid Methyl Ester
AC1L1HHJ
Ben Gay
Betula lenta oil
BIRCH-ME
Gaultheria oil, artificial
Methyl salicylate, BioXtra
WINTER GREEN OIL
Wintergreen Oil, synthetic
1-O-methylsalicylate
ACMC-1BSKR
Birch Bark oil
Black birch oil
Sweet birch oil
Methylester kyseliny salicylove [Czech]
2-(Methoxycarbonyl)phenol
2-Hydroxybenzoic acid methyl ester
AC1Q42RT
Metylester kyseliny salicylove [Czech]
Salicylic acid, methyl ester
Wintergreen oil, China origin
ZINC490
Betula oil, Wintergreen oil
Methyl salicylate (natural)
o-Hydroxybenzoic acid, methyl ester
Oils, sweet birch
SCHEMBL5312
Birch oil, sweet
GTPL2431
H364
KSC175K7B
Methyl salicylate, pharmaceutical secondary standard; traceable to USP
Methyl salicylate (TN)
Methyl salicylate [JAN]
NSC8204
2-Hydroxy-benzoic acid methyl ester
2-Hydroxybenzoic acid, methyl ester
CTK0H5570
LAV5U5022Y
methyl ester 2-hydroxy benzoic acid
Methyl salicylate, 98%
S0015
Theragesic (Salt/Mix)
BIDD:ER0323
CHEMBL108545
LS-616
NE10156
RP21593
Salonpas (Salt/Mix)
C12305
CCRIS 6259
D01087
HMS1398J05
HMS2089H12
HSDB 1935
Methyl salicylate [JAN:NF]
Methyl salicylate, United States Pharmacopeia (USP) Reference Standard
UNII-LAV5U5022Y
WLN: QR BVO1
AK105942
BBL010504
BT000168
DTXSID5025659
FEMA Number 2745
Methyl ester of 2-hydroxy-benzoic acid
NSC 8204
NSC-8204
OR001314
OR207884
OR207885
SBB053705
STK397388
CHEBI:31832
DSSTox_CID_5659
AC-11584
AJ-07901
AN-22802
AN-37948
ANW-17321
CJ-00014
DSSTox_GSID_25659
Enamine_001611
KB-53924
KB-54838
LS-98262
Methyl salicylate, tested according to Ph.Eur.
TS-02010
BB_SC-7170
Benzoic acid, hydroxy-, methyl ester
Caswell No. 577
DSSTox_RID_77872
Methyl salicylate (JP17/NF)
MFCD00002214
ZINC00000490
AI3-00090
DB-012808
RTR-003257
ST24030969
ST50715363
TR-003257
AKOS000118977
EPA Pesticide Chemical Code 076601
I01-4358
I01-8932
Q-100939
Z19703590
BRN 0971516
FEMA No. 2154
FEMA No. 2745
FT-0612582
FT-0622968
FT-0698844
Tox21_111081
Tox21_201543
Tox21_300137
119-36-8
Benzoic acid, 2-hydroxy-, methyl ester
Birch sweet oil (Betula lenta L.)
F0001-0306
Methyl salicylate, >=98%, FCC, FG
Methyl salicylate, 98% 500g
8022-86-4
8024-54-2
MCULE-5398249325
Methyl salicylate, SAJ first grade, >=98.0%
Methyl salicylate, Vetec(TM) reagent grade, 99%
NCGC00091106-01
NCGC00091106-02
NCGC00091106-03
NCGC00091106-04
NCGC00091106-05
NCGC00254104-01
NCGC00259093-01
AB01275470-01
CAS-119-36-8
EINECS 204-317-7
68917-75-9
90045-28-6
EC 204-317-7
SR-05000001473
648434-07-5
Methyl salicylate, natural, 98%, FCC, FG
1929-EP2272835A1
1929-EP2272844A1
MolPort-001-783-865
2-[Hydroxy(methoxy)methylene]-3,5-cyclohexadiene-1-one
Methyl salicylate, ReagentPlus(R), >=99% (GC)
23256-EP2277848A1
23256-EP2289892A1
23256-EP2298735A1
23256-EP2305250A1
23256-EP2305688A1
23256-EP2308867A2
23256-EP2308870A2
23256-EP2311824A1
23256-EP2311842A2
23256-EP2314584A1
7631-93-8 (hydrochloride salt)
SR-05000001473-1
6-[(E)-Methoxyhydroxymethylene]-2,4-cyclohexadiene-1-one
4-10-00-00143 (Beilstein Handbook Reference)
Methyl salicylate, puriss., 99.0-100.5%
AUoC>>u+/-(1/2)(1/4)xEa(1/4)xo yen
2-oC>>u+/-(1/2)(1/4)xEa(1/4)xo yen
InChI=1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H
IUPAC name
methyl 2-hydroxybenzoate
SMILES
COC(=O)C1=CC=CC=C1O
Inchi
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
Formula
C
8
H
8
O
3
PubChem ID
4133
Molweight
152.149
LogP
2.32
Atoms
19
Bonds
19
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Benzenoids
Esters
Alcohols
Ester
mVOC Specific Details
Volatilization
The Henry's Law constant for methyl salicylate is 9.3X10-7 atm-cu-m/mol(SRC) calculated from its vapor pressure, 0.0343 mm Hg(1), and water solubility, 7400 mg/L(2). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 49 days in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s(3). Similarly, the volatilization half-life of methyl salicylate from a model lake 1 m deep, with a 0.05 m/s current and a 0.5 m/s wind is estimated to be 359 days. Methyl salicylate sprayed onto air-dried soil volatilizes rapidly(4). The amount of chemical that is adsorbed to the soil, evaporates more slowly by a diffusion-controlled mechanism(4).
Literature:
(1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989) (2) Riddick JA et al; Organic Solvents 4th ed; NY, NY: Wiley (1986) (3) Lyman WJ et al (eds); Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982) (4) Reichman R et al; Soil Sci 148: 191-8 (1989)
Soil Adsorption
The Koc for methyl salicylate estimated from molecular structure is 128(1) and is 33(3,SRC) estimated from its water solubility, 7400 mg/L(2), using a regression equation. According to a suggested classification scheme(4), these low Koc values suggest that methyl salicylate would be highly or very highly mobile in soil(SRC).
Literature:
(1) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (2) Riddick JA et al; Organic Solvents 4th ed; NY, NY: Wiley (1986) (3) Lyman WJ et al ; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 4 (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
Vapor pressure = 0.0343 mm Hg @ 25 deg C
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 17268
MS-MS Spectrum 17267
MS-MS Spectrum 10597
MS-MS Spectrum 202266
MS-MS Spectrum 10595
MS-MS Spectrum 17269
MS-MS Spectrum 10596
1D-NMR-Links
1D NMR Spectrum 2178 - JEOL 90 MHz 1H NMR
1D NMR Spectrum 2867 - NEVA 15.09 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Chondromyces Crocatus
n/a
Schulz and Dickschat, 2007
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Collimonas Pratensis Ter91
n/a
Garbeva et al., 2013
Bacteria
Stigmatella Aurantiaca
n/a
Schulz and Dickschat, 2007
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Fungi
Phellinus Sp.
n/a
Stotzky and Schenk, 1976
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Chondromyces Crocatus
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Collimonas Pratensis Ter91
Headspace trapping/GC-MS
Bacteria
Stigmatella Aurantiaca
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Fungi
Phellinus Sp.
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
1-methoxy-2-phenylbenzene
Mass-Spectra
Compound Details
Synonymous names
NLWCWEGVNJVLAX-UHFFFAOYSA-
NLWCWEGVNJVLAX-UHFFFAOYSA-N
o-Methoxybiphenyl
o-Phenylanisole
Methyl diphenyl ether
2-Methoxybiphenyl
o-METHOXY DIPHENYL
2-phenylanisol
2-Phenylanisole
AC1L1NEP
2-Methoxy-biphenylate
2-Hydroxybiphenyl methyl ether
o-Phenyl anisole
2-METHOXY BIPHENYL
2-Phenyl-anisol
ACMC-1CR1Y
1-methoxy-2-phenylbenzene
2-methoxy-1-phenylbenzene
6109AF
NSC2148
CTK1A2327
M1713
methoxy-1,1'-biphenyl
Biphenyl-2-yl methyl ether
SCHEMBL294721
ACT07823
Anisole, o-phenyl-
1-methoxy-2-phenyl-benzene
DTXSID6052584
OR022092
CHEMBL3813993
WLN: 1OR BR
NSC 2148
NSC-2148
AK310744
OR145906
OR145905
OR145904
ZINC1577178
EBD3321288
SCHEMBL12015268
AC-12225
AN-24099
ANW-38294
CC-11223
LS-20219
CJ-25020
FCH1114362
KB-68939
2-Methoxy-1,1'-biphenyl
ZINC01577178
MFCD00008367
C-31404
AI3-00236
TC-127039
ST50406419
AKOS015960814
1,1'-Biphenyl, methoxy-
BRN 2045749
ACM292625979
86-26-0
2-Methoxy-1,1'-biphenyl #
3B1-008603
1,1'-Biphenyl, 2-methoxy-
EINECS 201-659-9
26445-85-2
292625-97-9
4-06-00-04580 (Beilstein Handbook Reference)
InChI=1/C13H12O/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3
IUPAC name
1-methoxy-2-phenylbenzene
SMILES
COC1=CC=CC=C1C2=CC=CC=C2
Inchi
InChI=1S/C13H12O/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3
Formula
C
1
3
H
1
2
O
PubChem ID
6835
Molweight
184.238
LogP
3.46
Atoms
26
Bonds
27
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Benzenoids
Ethers
mVOC Specific Details
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Mycobacterium Tuberculosis
n/a
Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)
Syhre et al., 2008
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)
Dickschat et al., 2005_5
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Mycobacterium Tuberculosis
Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP
Solid phase micro-extraction (SPME), GC/MS-MS
Bacteria
Stigmatella Aurantiaca DW4/3-1
Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP
Solid phase micro-extraction (SPME), GC/MS-MS
2-ethylphenol
Mass-Spectra
Compound Details
Synonymous names
o-Hydroxyethylbenzene
ETHYLPHENOL
ortho-ethylphenol
IXQGCWUGDFDQMF-UHFFFAOYSA-N
Phlorol
Florol
o-Ethylphenol
2-phenethylalcohol
AC1Q2UBR
AC1L1NRS
JZ1
2-ETHYLPHENOL
1-ethylphenol
o-Ethyl phenol
PHENOL,ETHYL-
AC1Q2T5V
PubChem3871
2-Ethyl-phenol
2-ethyl phenol
ACMC-1CHE2
U021
KSC205O9N
Phenol, ethyl-
1-Ethyl-2-hydroxybenzene
Florol [Czech]
1-Hydroxy-2-ethylbenzene
SCHEMBL51108
E0160
CTK1A5796
SGCUT00114
UNII-C27Y543KVA component IXQGCWUGDFDQMF-UHFFFAOYSA-N
RP19476
BIDD:ER0661
NSC10112
CHEMBL321029
STR06133
HSDB 5267
355O0P4JU7
CCRIS 6038
C14385
A15993
Phenol, o-ethyl-
OR010954
LS-1904
DTXSID1022479
OR248714
1-ethyl-2-hydroxy-benzen
AK114273
UNII-355O0P4JU7
ZINC1706027
2-Ethylphenol, 99%
DSSTox_CID_2479
CHEBI:34275
Phenol, 2-ethyl-
SC-46756
AJ-30612
AN-17756
AN-24182
ANW-39417
CJ-06729
CJ-28837
NSC-10112
NSC 10112
KB-23780
DSSTox_GSID_22479
ZINC01706027
DSSTox_RID_76599
MFCD00002249
DB-021047
ST51054295
ST24040555
to_000008
RTR-033038
2-Ethylphenol, PESTANAL(R), analytical standard
TR-033038
AKOS000119353
J-509333
FT-0612290
BRN 1099397
4CH-024566
90-00-6
Benzene, 1-ethyl-2-hydroxy-
Tox21_202327
Tox21_302885
Z1262253000
CAS-90-00-6
NCGC00259876-01
MCULE-1491819809
NCGC00091780-01
NCGC00091780-02
NCGC00256439-01
EINECS 201-958-4
25429-37-2
MolPort-001-791-601
47721-EP2305625A1
47721-EP2311811A1
4-06-00-03011 (Beilstein Handbook Reference)
InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H
IUPAC name
2-ethylphenol
SMILES
CCC1=CC=CC=C1O
Inchi
InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
Formula
C
8
H
1
0
O
PubChem ID
6997
Molweight
122.167
LogP
2.63
Atoms
19
Bonds
19
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
mVOC Specific Details
Volatilization
The Henry's Law constant for 2-ethylphenol is estimated as 4.6X10-6 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 0.153 mm Hg at 25 deg C(1), and water solubility, 5340 mg/L at 25 deg C(2). This value indicates that 2-ethylphenol will volatilize from water surfaces(3,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 9 days(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 68 days(3,SRC). 2-Ethylphenol's values for vapor pressure(1) and estimated Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil surfaces is possible, but is not likely to be a major fate process for this compound(SRC).
Literature:
(1) Biddiscombe DP et al; J Chem Soc. pp. 5764-8 (1963) (2) Mueller M, Klein W; Chemosphere 25: 769-82 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of 2-ethylphenol is estimated as approximately 530(SRC), using a measured log Kow of 2.47(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 2-ethylphenol has moderate to low mobility in soil(SRC).
Literature:
(1) Hansch C, Leo AJ; Pomona College Medicinal Chemistry Project. Claremont, CA. Log P Database (1987) (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
0.153 mm Hg at 25 deg C.
Biddiscombe DP et al; J Chem Soc pp. 5764-8 (1963)
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Mix Of Bacteria(Serratia Proteamaculans 42M
n/a
Ercolini et al., 2009
Bacteria
Pseudomonas Fragi 25P
n/a
Ercolini et al., 2009
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
Bacteria
Mix Of Bacteria(Serratia Proteamaculans 42M
n/a
n/a
Bacteria
Pseudomonas Fragi 25P
n/a
n/a
2-methoxy-4-methylphenol
Mass-Spectra
Compound Details
Synonymous names
Homoguaiacol
Homocatechol monomethyl ether
Valspice
PETRWTHZSKVLRE-UHFFFAOYSA-N
Rohkcrsol
Creosol
Kreosol
p-Methylguaiacol
Cresolum drudum
4-Methylguaiacol
p-Creosol
W9GW1KZG6N
4-Methyl guaiacol
Nature 4-Methyl guaiacol
AC1Q46AW
AC1L1O3Y
UNII-W9GW1KZG6N
4-Hydroxy-3-methoxytoluene
3-Methoxy-4-hydroxytoluene
R585
Kreosol [German]
2-Hydroxy-5-methylanisole
KSC495C3R
4-Methyl-2-methoxyphenol
2-Methoxy-p-cresol
SCHEMBL92236
2-METHOXY-4-METHYLPHENOL
NSC4969
CTK3J5138
M0114
ACMC-209rm9
2-Methoxy-4-methylphenol, analytical standard
2-Methoxy-4-cresol
NSC 4969
CHEMBL3182715
NSC-4969
OR000832
SBB008258
2-methoxy-4-methyl-phenol
2-methoxy-4-methyl phenol
DTXSID6047105
FR-1124
M-5048
ZINC3875629
CHEBI:89886
AK-75601
1-Hydroxy-2-methoxy-4-methylbenzene
2-2-Methoxy-4-methylphenol
ST2410076
SC-15288
4-Hydroxy-3-methoxy-1-methylbenzene
AJ-46447
AN-24263
ANW-40063
LS-55413
CJ-11016
KB-24889
DSSTox_GSID_47105
DSSTox_CID_27105
DSSTox_RID_82115
MFCD00002378
ZINC03875629
RTR-029283
TR-029283
Phenol, 4-methyl-2-methoxy
p-Cresol, 2-methoxy-
ST50828305
AI3-15891
2-Methoxy-4-methylphenol (Methyl guaiacol)
I01-2278
Q-100894
AKOS000120520
FEMA No. 2671
FT-0612795
2-Methoxy-4-methylphenol, >=98%
BRN 1862340
93-51-6
Phenol, 3-methoxy-4-methyl-
Tox21_302681
Phenol, 2-methoxy-4-methyl-
AZ0001-0503
F0001-2237
CAS-93-51-6
NCGC00256731-01
MCULE-1126785638
EINECS 202-252-9
2-Methoxy-4-methylphenol, >=98%, FG
MolPort-001-770-303
2-Methoxy-4-methylphenol, natural, 97%, FG
InChI=1/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H
IUPAC name
2-methoxy-4-methylphenol
SMILES
CC1=CC(=C(C=C1)O)OC
Inchi
InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
Formula
C
8
H
1
0
O
2
PubChem ID
7144
Molweight
138.166
LogP
2.03
Atoms
20
Bonds
20
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
Ethers
mVOC Specific Details
MS-Links
MS-MS Spectrum 150951
MS-MS Spectrum 88258
MS-MS Spectrum 150953
MS-MS Spectrum 88257
MS-MS Spectrum 150952
MS-MS Spectrum 88259
1D-NMR-Links
1D NMR Spectrum 4287
1D NMR Spectrum 3999
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Pseudomonas Fragi 25P
n/a
Ercolini et al., 2009
Bacteria
Serratia Proteamaculans 42M
n/a
Ercolini et al., 2009
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
Bacteria
Pseudomonas Fragi 25P
n/a
n/a
Bacteria
Serratia Proteamaculans 42M
n/a
n/a
Methyl Benzoate
Mass-Spectra
Compound Details
Synonymous names
Methyl benzenecarboxylate
Methylbenzoate
Methylester kyseliny benzoove
QPJVMBTYPHYUOC-UHFFFAOYSA-N
benzoic acid methylester
Clorius
METHYL BENZOATE
benzoic acid methyl
Methyl benzoate, analytical standard
Niobe oil
Oniobe oil
Oxidate le
benzoic acid methyl ester
Essence of niobe
Oil of niobe
AC1L1O4G
ACMC-20aioi
Methyl ester of benzoic acid
Methylester kyseliny benzoove [Czech]
Benzoic acid, methyl ester
METHYL BENZOATE-CARBONYL-13C
SCHEMBL7200
KSC487A6F
Methyl benzoate (natural)
CHEMBL16435
NSC9394
UN2938
WLN: 1OVR
B0074
CTK3I7062
METHYL,(BENZOYLOXY)-
ACT10969
Methyl benzoate, 99%
RP20261
6618K1VJ9T
C20645
CCRIS 5851
HSDB 5283
ZINC156868
BBL010502
DTXSID5025572
LS-1945
NSC 9394
NSC-9394
OR033951
OR271133
OR377905
SBB058212
SCHEMBL4790973
STK021498
UN 2938
ZB006457
A844641
CHEBI:72775
DSSTox_CID_5572
UNII-6618K1VJ9T
AJ-13898
AK-98161
AN-42658
ANW-75136
DSSTox_GSID_25572
KB-54731
SC-18079
SCHEMBL10330498
TRA0079771
BB_SC-7167
DSSTox_RID_77836
MFCD00008421
ZINC00156868
AI3-00525
RTC-060464
ST24031184
ST51015549
TC-060464
AKOS000120640
I01-2293
J-522592
Z19825577
FEMA No. 2683
FT-0622713
MLS001050185
SMR001216584
93-58-3
Methyl benzoate, >=99% (GC)
Tox21_201832
Tox21_303198
F0001-2239
CAS-93-58-3
Methyl benzoate, >=98%, FCC, FG
Methyl benzoate, for synthesis, 98.0%
MCULE-3681534655
NCGC00091665-01
NCGC00091665-02
NCGC00256939-01
NCGC00259381-01
EINECS 202-259-7
Methyl benzoate, natural, >=98%, FCC, FG
MolPort-001-783-861
1082718-77-1
102027-EP2272817A1
102027-EP2275469A1
102027-EP2287940A1
102027-EP2289965A1
102027-EP2301983A1
102027-EP2371831A1
Methyl benzoate [UN2938] [Keep away from food]
Methyl benzoate [UN2938] [Keep away from food]
InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H
IUPAC name
methyl benzoate
SMILES
COC(=O)C1=CC=CC=C1
Inchi
InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
Formula
C
8
H
8
O
2
PubChem ID
7150
Molweight
136.15
LogP
1.98
Atoms
18
Bonds
18
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Benzenoids
Esters
mVOC Specific Details
Volatilization
The Henry's Law constant for methyl benzoate is estimated as 3.24X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.38 mm Hg(1), and water solubility, 2.1X10+3 mg/L(2). This Henry's Law constant indicates that methyl benzoate is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 22 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 14 days(SRC). Methyl benzoate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl benzoate is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.38 mm Hg(1).
Literature:
(1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds New York, NY: Amer Inst for Phys Prop Data (1989) (2) Riddick JA et al; Organic Solvents 4th ed. New York, NY: Wiley (1986) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The adsorption of methyl benzoate was determined by a modified version of the OECD guideline 106, a batch equilibrium method, in three soils with different characteristics: an acid forest soil (Podzol), an agricultural soil (Alfisol), and a sediment. The respective Freundlich constants, Kf (1/n), for the three soils were 8.64 (0.81), 1.29 (0.85), and 1.51 (0.84)(1). Koc values for the Podzol, Alfisol and sediment were 178, 103, and 95, respectively(1). Methyl benzoate also has a reported log Koc value of 2.10 (Koc = 126)(2). Using a structure estimation method based on molecular connectivity indices(3), the Koc of methyl benzoate can be estimated to be 70(SRC). According to a classification scheme(3), methyl benzoate is expected to have moderate to high mobility in soil.
Literature:
(1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
0.38 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 22637
MS-MS Spectrum 22638
MS-MS Spectrum 21087
MS-MS Spectrum 21088
MS-MS Spectrum 22639
MS-MS Spectrum 10076
MS-MS Spectrum 10077
MS-MS Spectrum 21086
MS-MS Spectrum 16749
MS-MS Spectrum 10078
MS-MS Spectrum 16750
MS-MS Spectrum 16748
1D-NMR-Links
1D NMR Spectrum 4000
1D NMR Spectrum 4288
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Pseudomonas Syringae S22
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
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
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Fungi
Dickschat 2018
Fungi
Cladosporium Sp. D-c-4
na
na
Naznin et al., 2014
Fungi
Phellinus Sp.
n/a
Stotzky and Schenk, 1976
Fungi
Phialophora Fastigiata Conant
na
na
Sunesson et al., 1995
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Pseudomonas Syringae S22
LB medium
GC/MS
Yes
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Fungi
no
Fungi
Cladosporium Sp. D-c-4
na
SPME-GC/MS
No
Fungi
Phellinus Sp.
n/a
n/a
Fungi
Phialophora Fastigiata Conant
DG18
GC/MS
Ethyl Benzoate
Mass-Spectra
Compound Details
Synonymous names
Ethyl benzenecarboxylate
ethylbenzoate
Ethylester kyseliny benzoove
MTZQAGJQAFMTAQ-UHFFFAOYSA-N
Benzoic ether
ETHYL BENZOATE
Ethyl Benzoate Natural
Benzoyl ethyl ether
benzoic acid ethyl
Ethyl benzoate, analytical standard
Benzoic Acid Ethyl Ester
1-(benzoyloxy)Ethylidene
AC1Q64KF
AC1L1O5M
Ethylester kyseliny benzoove [Czech]
KSC486S1D
Benzoic acid, ethyl ester
Ethyl benzoate (natural)
AC1Q348C
NSC8884
SCHEMBL55674
WLN: 2OVR
ACMC-209rny
J115BRJ15H
Ethyl benzoate, >=99%
B0069
CTK3I6911
CHEMBL510714
UNII-J115BRJ15H
ZINC404389
AK432139
NSC 8884
NSC-8884
LS-2713
OR021508
SBB058595
AK325910
STK025151
BBL010500
DTXSID3038696
ZB013519
EBD2860833
DSSTox_GSID_38696
ANW-40124
AN-24274
CJ-04028
KB-51521
MFCD00009109
BB_SC-7029
ZINC00404389
DSSTox_CID_18696
BDBM50304448
DSSTox_RID_79386
AI3-01352
RTR-038486
DB-002644
ST50824225
TR-038486
I01-2294
J-502070
AKOS003596787
Z53835169
FEMA No. 2422
FT-0622709
93-89-0
Ethyl benzoate, puriss., 98%
Tox21_302021
Benzoic acid, C9-11-alkyl esters
F8880-7461
Benzoic acid, C14-15-alkyl esters
CAS-93-89-0
Benzoic acid, C12-13-alkyl esters
NCGC00255586-01
MCULE-1461486723
Ethyl benzoate, >=99%, FCC, FG
EINECS 202-284-3
Ethyl benzoate, 99% 100g
Ethyl benzoate, Vetec(TM) reagent grade, 98%
70750-02-6
70750-04-8
70750-03-7
56973-61-6
Ethyl benzoate, natural, >=99%, FCC, FG
MolPort-001-783-862
27848-EP2371831A1
27848-EP2314587A1
27848-EP2281810A1
27848-EP2272817A1
InChI=1/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H
IUPAC name
ethyl benzoate
SMILES
CCOC(=O)C1=CC=CC=C1
Inchi
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Formula
C
9
H
1
0
O
2
PubChem ID
7165
Molweight
150.177
LogP
2.33
Atoms
21
Bonds
21
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Benzenoids
Esters
mVOC Specific Details
MS-Links
MS-MS Spectrum 99598
MS-MS Spectrum 164752
MS-MS Spectrum 164753
MS-MS Spectrum 99599
MS-MS Spectrum 99597
MS-MS Spectrum 164751
1D-NMR-Links
1D NMR Spectrum 2707 - JEOL 90 MHz 1H NMR
1D NMR Spectrum 3399 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Dickschat 2019
Fungi
Phellinus Sp.
n/a
Stotzky and Schenk, 1976
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
no
Fungi
Phellinus Sp.
n/a
n/a