Results for:
Species: Bjerkandera adusta

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 name4-hydroxybenzaldehyde
SMILESC1=CC(=CC=C1C=O)O
InchiInChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
FormulaC7H6O2
PubChem ID126
Molweight122.123
LogP1.38
Atoms15
Bonds15
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationBenzenoids Alcohols Ketones aldehydes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiBjerkandera Adusta CBS 595.78n/aThe 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 namebenzaldehyde
SMILESC1=CC=C(C=C1)C=O
InchiInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
FormulaC7H6O
PubChem ID240
Molweight106.124
LogP1.69
Atoms14
Bonds14
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids 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
PressureReference
1.27 mm Hg at 25 deg CAmbrose D et al; J Chem Therm 7: 1143-57 (1975)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAlcaligenes FaecalisInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaArthrobacter NitroguajacoliusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2026
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus Spp.Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBranhamella CatatthalisclinicPreti., 2009
BacteriaBurkholderia Sp. AD24bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaHaemophilus InfluenzaeclinicPreti., 2009
BacteriaJanthinobacterium Sp. AD80nanaTyc et al., 2015
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Helveticus CIRM449nayoghurtPogačić et al., 2016
BacteriaLactobacillus Plantarumn/aSchulz and Dickschat, 2007
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaLysobacter GummosusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaOctadecabacter Sp. ARK10255bn/aDickschat et al., 2005_3
BacteriaPaenibacillus Sp. AD87bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaPseudomonas Fluorescens ALEB7Bpromotes volatile oil accumulation, activating plant defensefrom geo-authentic Atractylodes lanceaZhou et al., 2016
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSporosarcina GinsengisoliInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaStenotrophomonas MaltophiliaInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStreptococcus PneumoniaeclinicPreti., 2009
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaThermomonospora Fusca DSM 43792nasoilWilkins, 1996
BacteriaTsukamurella Sp. AD106nanaTyc et al., 2015
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
Fungi Aspergillus Sp.Takeuchi et al. 2013
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Fungi Botrytis Sp.Kikuchi et al 1983
Fungi Fomes FomentariusFäldt et al. 1999
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
Fungi Fusarium Spp.Takeuchi et al. 2013
Fungi Penicillium SppTakeuchi et al. 2012
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
Fungi Pleurotus OstreatusBeltran-Garcia et al. 1997
FungiPolyporus Tuberaster K2606Kawabe et al. 1994
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Panniferumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
Fungi Bjerkandera AdustaSpinnler at al. 1997
FungiTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAlcaligenes Faecalisn/an/a
BacteriaArthrobacter Nitroguajacoliusn/an/a
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Spp.n/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBranhamella CatatthalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaBurkholderia Sp. AD24TSBAGC-Q-TOFno
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaJanthinobacterium Sp. AD80Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Helveticus CIRM449curd-based broth mediumGC/MSYes
BacteriaLactobacillus Plantarumn/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaLysobacter Gummosusn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaOctadecabacter Sp. ARK10255bn/an/a
BacteriaPaenibacillus Sp. AD87TSBAGC-Q-TOFno
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Fluorescens ALEB7BMS rooting agarGC/MS + comparison to NIST
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaSerratia Marcescensn/an/a
BacteriaSporosarcina Ginsengisolin/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStreptomyces Lateritiusn/an/a
BacteriaThermomonospora Fusca DSM 43792Nutrient agar CM3GC/MS
BacteriaTsukamurella Sp. AD106Tryptic soy broth agarGC/MS-Q-TOFNo
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
Fungi Aspergillus Sp.no
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi Botrytis Sp.no
Fungi Fomes Fomentariusno
FungiFomitopsis PinicolanaGC/MSNo
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
Fungi Fusarium Spp.no
Fungi Penicillium Sppno
FungiPiptoporus BetulinusnaGC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
Fungi Pleurotus Ostreatusno
FungiPolyporus Tuberaster K2606PGYGC-MSno
FungiTrametes SuaveolensnaGC/MSNo
FungiTrichodema VirideMalt extractGC/MS
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi Bjerkandera Adustano
FungiTuber IndicumNoneNoneYes
FungiTuber MelanosporumNoneNoneYes


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 namephenylmethanol
SMILESC1=CC=C(C=C1)CO
InchiInChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
FormulaC7H8O
PubChem ID244
Molweight108.14
LogP1.21
Atoms16
Bonds16
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationBenzenoids 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
PressureReference
0.094 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
BacteriaCytophaga-Flavobacteria-Bacteroides Groupn/aSchulz and Dickschat, 2007
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaMyxobacterium Spp.n/aSchulz and Dickschat, 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaPropionibacterium Acidifaciens DSM 21887 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
FungiAgaricus EssetteiRapior et al. 2002
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
FungiPhellinus Sp.n/aStotzky and Schenk, 1976
FungiPolyporus Tuberaster K2606 culture collection Takara Shuzo Food Research LaboratoriesKawabe et al. 1994
BacteriaBranhamella CatatthalisclinicPreti., 2009
BacteriaHaemophilus InfluenzaeclinicPreti., 2009
BacteriaStreptococcus PneumoniaeclinicPreti., 2009
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Fungi Dickschat 2017
Fungi Bjerkandera AdustaSpinnler at al. 1994
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Kururiensis LMG 19447n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
FungiTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaCytophaga-Flavobacteria-Bacteroides Groupn/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaMyxobacterium Spp.n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaPropionibacterium Acidifaciens DSM 21887Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
FungiAgaricus Essetteihydro-destillation, solvent extraction, GC-MSno
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
FungiPhellinus Sp.n/an/a
FungiPolyporus Tuberaster K2606PGYGC-MSno
BacteriaBranhamella CatatthalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
Fungi no
Fungi Bjerkandera Adustano
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
BacteriaBacillus Cereus B-569LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Andropogonis LMG 2129LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155LB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Fungorum LMG 16225LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Kururiensis LMG 19447MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450LB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli OP50LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas ChlororaphisLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Fluorescens WCS 417rLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida ISOfLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Entomophilia A1MO2MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
FungiTuber BorchiiNoneNoneYes
FungiTuber IndicumNoneNoneYes
FungiTuber MelanosporumNoneNoneYes


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 name2-oxo-3-phenylpropanoic acid
SMILESC1=CC=C(C=C1)CC(=O)C(=O)O
InchiInChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
FormulaC9H8O3
PubChem ID997
Molweight164.16
LogP1.9
Atoms20
Bonds20
H-bond Acceptor3
H-bond Donor1
Chemical ClassificationBenzenoids Acids Ketones phenylpropanoids carboxylic acids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Plantarumn/aSchulz and Dickschat, 2007
BacteriaLactococcus Sp.n/aSchulz and Dickschat, 2007
FungiBjerkandera Adustan/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Plantarumn/an/a
BacteriaLactococcus Sp.n/an/a
FungiBjerkandera Adustan/an/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 name2-hydroxy-3-phenylpropanoic acid
SMILESC1=CC=C(C=C1)CC(C(=O)O)O
InchiInChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
FormulaC9H10O3
PubChem ID3848
Molweight166.176
LogP1.18
Atoms22
Bonds22
H-bond Acceptor3
H-bond Donor2
Chemical ClassificationBenzenoids 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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiBjerkandera Adustan/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiBjerkandera Adustan/an/a


1-phenylethanone

Mass-Spectra

Compound Details

Synonymous names
methylphenylketone
phenylmethylketone
Benzoylmethide
Phenylethanone
ACETOPHENONE
Acetylbenzene
Acetylbenzol
acetylphenyl
Acetofenon
Acetophenon
Acetophenone;Hypnone
ACETOPHE
KWOLFJPFCHCOCG-UHFFFAOYSA-N
Acetophenone, analytical standard
Benzoyl methide
Hypnone
Dymex
1-Phenylethanone
Methyl phenyl ketone
methyl-phenyl ketone
Phenyl methyl ketone
AC0
AC1Q1JXH
1-phenyl-ethanone
C8H8O
Ethanone,1-phenyl
Ketone, methyl phenyl
SCHEMBL737
4-acetyl-benzene
AC1L1OP7
Acetofenon [Czech]
Benzene, acetyl-
K773
KSC448E4P
ARONIS25343
Ketone, methyl phenyl-
NSC7635
A0061
Acetophenone, TraceCERT(R), certified reference material
c0117
HSDB 969
RK493WHV10
WLN: 1VR
1-Phenyl-1-ethanone
1-phenylethan-1-one
ACMC-209sb9
CHEMBL274467
DB04619
RP19373
bmse000286
C07113
CCRIS 1341
RCRA waste number U004
UNII-RK493WHV10
ZINC896628
AK110129
BC206207
DTXSID6021828
Ethanone, 1-phenyl-
FEMA Number 2009
LS-2538
NSC 7635
NSC-7635
OR000437
OR250279
OR275196
OR382463
OR382464
SBB040241
SCHEMBL8170205
USAF EK-496
ZB015099
Acetophenone, >=98%, FG
CHEBI:27632
DSSTox_CID_1828
AJ-24240
AN-24497
ANW-40963
DSSTox_GSID_21828
SC-18041
SC-32943
SCHEMBL13341485
ST2406627
BDBM50236986
DSSTox_RID_76353
MFCD00008724
ZINC00896628
AI3-00575
KB-160359
RTR-025760
ST45054137
Acetophenone, ReagentPlus(R), 99%
AKOS000119011
I01-6127
J-519533
RCRA waste no. U004
Z57127548
4CH-018671
Acetophenone, natural, 98%, FG
FEMA No. 2009
FT-0631709
FT-0694812
98-86-2
Acetophenone, 99% 500ml
Tox21_202422
Tox21_300343
F0001-2322
CAS-98-86-2
ETHYL, 2-OXO-2-PHENYL-
Acetophenone, >=98.0% (GC)
MCULE-4710225344
NCGC00248000-01
NCGC00248000-02
NCGC00254370-01
NCGC00259971-01
EINECS 202-708-7
624-EP2270006A1
624-EP2272835A1
624-EP2272844A1
624-EP2275411A2
624-EP2275418A1
624-EP2275427A1
624-EP2284165A1
624-EP2301923A1
624-EP2301983A1
624-EP2305672A1
624-EP2305682A1
624-EP2308848A1
624-EP2308851A1
624-EP2308857A1
624-EP2308865A1
624-EP2308869A1
624-EP2308879A1
624-EP2311846A1
624-EP2314295A1
624-EP2314558A1
624-EP2314583A1
624-EP2371831A1
MolPort-000-871-218
36678-EP2308851A1
36678-EP2311801A1
36678-EP2311802A1
36678-EP2311803A1
36678-EP2371814A1
37407-EP2311802A1
37407-EP2311803A1
Acetophenone, puriss. p.a., >=99.0% (GC)
InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H
IUPAC name1-phenylethanone
SMILESCC(=O)C1=CC=CC=C1
InchiInChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
FormulaC8H8O
PubChem ID7410
Molweight120.151
LogP1.53
Atoms17
Bonds17
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Ketones

mVOC Specific Details

Volatilization
The Henry's Law constant for acetophenone was measured as 1.04X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that acetophenone is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 61 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 32 days(SRC). Acetophenone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetophenone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.397 mm Hg(3).
Literature: (1) Betterton EA et al; Atmos Environ 25A: 1473-77 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of acetophenone was measured as 10, using an agricultural soil obtained from Northeastern China(1). According to a classification scheme(2), this Koc value suggests that acetophenone is expected to have very high mobility in soil(SRC).
Literature: (1) Ding Y, Wang L; Toxicol Environ Chem 78: 1-9 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #The experimental and estimated log Koc for acetophenone in several soils and sediments ranged from 1.34-2.43(1-6,8). These values are indicative of medium to high mobility in soil and low adsorption to sediments(7).
Literature: (1) Bahnick DA, Doucette WJ; Chemosphere 17: 1703-15 (1988) (2) Sabljic A; Enviorn Sci Technol 21: 358-66 (1987) (3) Banwart WL et al; J Environ Sci Health B15: 165-79 (1980) (4) Hodson J, Williams NA; Chemosphere 17: 67-77 (1988) (5) Gerstl Z, Mingelgrin U; J Environ Sci Health B19: 297-312 (1984) (6) Khan A et al; Soil Sci 128: 297-302 (1979) (7) Swann RL et al; Res Rev 85: 17-28 (1983) (8) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986)
Vapor Pressure
PressureReference
0.397 mm Hg @ 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaArthrobacter Nicotianae JQ071518Nematicidal activitycow dungXU et al., 2015
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaProvidencia Rettgeri YMF3·00150nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaPseudomonas Chlororaphis R47narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Vranovensis R01narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaStenotrophomonas MaltophiliaclinicPreti., 2009
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Fungi Aspergillus ClavatusSeifert and Kling 1982
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Fungi Mortierella IsabellinaBengtsson et al. 1991
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
Fungi Verticillium BulbillosumBengtsson et al. 1992
FungiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiPenicillium SpinulosumHedlund et al 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaArthrobacter Nicotianae JQ071518LB liquidSPME-GC/MS
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaProvidencia Rettgeri YMF3·00150LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaPseudomonas Chlororaphis R47LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaPseudomonas Vranovensis R01LB mediumGC/MSYes
BacteriaStenotrophomonas MaltophiliaBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
Fungi Aspergillus Clavatusno
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi Mortierella Isabellinano
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiTrametes SuaveolensnaGC/MSNo
Fungi Verticillium Bulbillosumno
FungiNoneNoneYes
FungiTuber BorchiiNoneNoneYes
FungiTuber MelanosporumNoneNoneYes
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiPenicillium SpinulosumGC-MSno


4-methoxybenzaldehyde

Mass-Spectra

Compound Details

Synonymous names
p-Methoxybenzylidenemalonitrile
Methoxybenzaldehyde
paraanisaldehyde
para-methoxybenzaldehyde
Anisaldehyde
Anisaldehyde solution
p-Methoxybenzafdehyde
p-Methoxybenzaldehyde
anisaldehyd
4-methoxylbenzaldehyde
Aubepine
Crategine
para-anisaldehyde
ZRSNZINYAWTAHE-UHFFFAOYSA-N
4-Methoxybenzaldehyde
4-Methoxybenzaldhyde
Anisic aldehyde
Obepin
p-Formylanisole
4-methoxybenzahyde
Anis aldehyde
NATURAL ANISIC ALDEHYDE
P-ANISALDEHYDE
p-methoxy benzaldehyde
Methoxybenzaldehyde (Related)
p-Anisaldehyde, primary pharmaceutical reference standard
4-Anisaldehyde
4-methoxy benzaldehyde
4-Methoxy-benzaldehyde
AC1Q4CCF
p-Anisaldehyde, analytical standard
p-Anisic aldehyde
ACMC-1BAZN
p-anis aldehyde
p-Methoxy Benzaldehyde, Natural
p-Methoxybenzaldehyde (natural)
4-(methyloxy)benzaldehyde
Anisaldehyde (para)
Formylanisole, p-
p-Anisic aldehyde; p-Methoxybenzaldehyde; Anisaldehyde
SCHEMBL1100
AC1L1L81
anisic aldehyde (natural)
I922
KSC174M6D
p-Anisaldehyde (4-Methoxybenzaldehyde)
EBD1062
NSC5590
PubChem22535
A0480
CCRIS 821
CTK0H4661
AS02988
Benzaldehyde, 4-methoxy-
CHEMBL161598
p-Anisaldehyde, 98%
RP20260
9PA5V6656V
bmse010130
C10761
HMS3039F08
HSDB 2641
WLN: VHR DO1
ZINC157146
BBL027436
DTXSID2026997
Jsp001555
LS-2093
NSC 5590
NSC-5590
OR034277
OR156303
OR250016
OR250017
OR275512
SBB040224
ZB006571
A805017
DSSTox_CID_6997
M-6033
p-Anisaldehyde, certified reference material, TraceCERT(R)
p-Anisaldehyde, United States Pharmacopeia (USP) Reference Standard
Para Anisic Aldehyde, 4-Methoxy Benzaldehyde.
UNII-9PA5V6656V
AC-10379
AJ-14902
AK-72956
AN-22903
ANW-18100
BR-72956
Caswell No. 051E
CJ-01596
DSSTox_GSID_26997
LS-20018
SC-26765
ST2411506
TRA0080347
BB_NC-2206
BDBM50139370
DSSTox_RID_78277
MFCD00003385
ZINC00157146
AI3-00223
CCG-214805
DB-012818
KB-115367
KB-193002
METHYL, (4-METHOXYPHENYL)OXO-
RTR-003659
ST50213373
TR-003659
AKOS000118814
I01-0482
I01-8766
Q-100105
BRN 0471382
FEMA No. 2670
FT-0617622
MLS002152921
SMR001224521
Tox21_201943
Tox21_303331
123-11-5
4-Methoxybenzaldehyde, 98% 50g
BENZALDEHYDE,4-METHOXY MFC8 H8 O2
F2190-0575
p-Anisaldehyde, for synthesis, 98.0%
p-Anisaldehyde, natural, 98%, FG
MCULE-9537754812
NCGC00090807-01
NCGC00090807-02
NCGC00257076-01
NCGC00259492-01
CAS-123-11-5
EINECS 204-602-6
EINECS 256-891-3
26249-15-0
68894-36-0
EC 204-602-6
721942-53-6
MolPort-000-871-198
p-Anisaldehyde, >=97.5%, FCC, FG
29578-EP2284160A1
29578-EP2292628A2
29578-EP2305695A2
29578-EP2305696A2
29578-EP2305697A2
29578-EP2305698A2
29578-EP2308838A1
29578-EP2311825A1
29578-EP2311842A2
79582-EP2287153A1
79582-EP2292628A2
79582-EP2298755A1
79582-EP2305695A2
79582-EP2305696A2
79582-EP2305697A2
79582-EP2305698A2
79582-EP2374783A1
79582-EP2377841A1
4-08-00-00252 (Beilstein Handbook Reference)
InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H
IUPAC name4-methoxybenzaldehyde
SMILESCOC1=CC=C(C=C1)C=O
InchiInChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
FormulaC8H8O2
PubChem ID31244
Molweight136.15
LogP1.53
Atoms18
Bonds18
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationAldehydes Benzenoids Ethers

mVOC Specific Details

Vapor Pressure
PressureReference
1 MM HG @ 73 DEG CClayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 2663
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiDaedalea Juniperinan/aStotzky and Schenk, 1976
Fungi Polyporus BenzoinusBirkinshaw et al 1952
Fungi Trametes SuaveolensBirkinshaw et al. 1945
Fungi Bjerkandera AdustaSpinnler at al. 1998
FungiClitocybe OdoraRapior et al. 2002
FungiLentinellus CochleatusRapior et al. 2002
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiDaedalea Juniperinan/an/a
Fungi Polyporus Benzoinusno
Fungi Trametes Suaveolensno
Fungi Bjerkandera Adustano
FungiClitocybe Odorahydro-destillation, solvent extraction, GC-MSno
FungiLentinellus Cochleatushydro-destillation, solvent extraction, GC-MSno
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.


Non-1-en-3-ol

Mass-Spectra

Compound Details

Synonymous names
Hexylvinylcarbinol
DWUPJMHAPOQKGJ-UHFFFAOYSA-N
DWUPJMHAPOQKGJ-UHFFFAOYSA-
Hexyl vinyl carbinol
1-Vinylheptanol
AC1Q2VTP
ACMC-1BHJE
AC1L3I4L
N0451
CTK1A5603
SCHEMBL148996
AC1Q7186
3-Hydroxy-1-nonene
delta1-nonen-3-ol
LP001614
NSC102782
1-Nonene-3-ol
nonene-1-ol-3
ANW-24644
AN-17896
1-Nonen-3 ol
1-Nonen-3-ol
KB-13032
MFCD00021953
LMFA05000504
NSC-102782
NSC 102782
TC-113389
J-014376
AKOS009156593
Non-1-en-3-ol
FT-0608165
I14-63431
EINECS 244-686-1
79605-61-1
21964-44-3
InChI=1/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3
IUPAC namenon-1-en-3-ol
SMILESCCCCCCC(C=C)O
InchiInChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3
FormulaC9H18O
PubChem ID89560
Molweight142.242
LogP2.93
Atoms28
Bonds27
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlkenes Alcohols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaMix Of Bacteria(Serratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
Fungi Bjerkandera AdustaThakeow et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaMix Of Bacteria(Serratia Proteamaculans 42Mn/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
FungiSpongiporus LeucomallellusnaGC/MSNo
Fungi Bjerkandera Adustano


(E)-3-phenylprop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
PHENYLETHYLENECARBOXYLIC ACID
Benzenepropenoic acid
Benzylideneacetic acid
Acidum cinnamylicum
Benzeneacrylic acid
Zimtsaeure
Phenylacrylic acid
WBYWAXJHAXSJNI-VOTSOKGWSA-N
Cinnamylic acid
Isocinnamic acid
PhCH=CHCO2H
trans-beta-Carboxystyrene
trans-Cinnamate
trans-Zimtsaeure
beta-Phenylacrylic acid
CINNAMIC ACID
trans-b-Carboxystyrene
Cinnamic Acid Natural
trans-3-Phenylpropensaeure
trans cinnamic acid
TRANS-CINNAMIC ACID
Zimtsaeure | trans-Cinnamate
3-Phenylpropenoic acid
trans-3-Phenylacrylate
3-Phenylacrylic acid
E-Cinnamic Acid
t-Cinnamic acid
trans-3-Phenylacrylic acid
trans-Cinnamic acid, analytical standard
AC1L9GI1
AC1Q5T9E
AC1Q71HQ
E-3-phenylpropenoic acid
Zimtsaeure [German]
Kyselina skoricove [Czech]
SCHEMBL1332
trans-.beta.-Carboxystyrene
.beta.-Phenylacrylic acid
GTPL3203
M182
(E)-cinnamate
CHEMBL27246
Cinnamic acid (natural)
NSC9189
PubChem13612
BDBM16430
HMDB00930
N1877
tert-.beta.-Phenylacrylic acid
AS07055
BIDD:ER0586
LS00072
NE10311
NSC44010
RP17351
STR00363
WLN: QV1U1R
(E)-Cinnamic acid
3-Phenyl-2-propenoic acide
3-phenyl-2E-propenoic acid
bmse000124
C00423
C10438
CCRIS 3190
Cinnamic acid, E-
trans-3-Phenyl-2-propenoate
trans-Cinnamic acid, >=99%
U14A832J8D
(E)-3-Phenylacrylate
3-Phenyl-2-propenoic acid
3-phenylprop-2-enoic acid
AK114507
BT000153
DTXSID5022489
LS-2626
NSC 9189
NSC-9189
NSC623441
OR034426
OR195269
SBB028745
ST097455
STK286093
trans-Cinnamic acid, 97%
trans-Cinnamic acid, 99%
A833631
CHEBI:27386
CHEBI:35697
Cinnamic acid, United States Pharmacopeia (USP) Reference Standard
DSSTox_CID_2489
trans-3-Phenyl-2-propenoic acid
UNII-U14A832J8D
(E)-3-Phenylacrylic acid
4CN-0914
AB1002037
AJ-68078
AK-47839
AN-21994
AN-23168
BP-20203
DSSTox_GSID_22489
KB-61966
KB-76099
LS-54015
NSC 44010
NSC-44010
SC-24646
DSSTox_RID_76603
MFCD00004369
ZINC16051516
(2E)-3-phenylacrylic acid
AI3-00891
AI3-23709
CCG-214473
DB-003797
NSC-623441
RTR-005227
RTR-021011
ST24024695
TR-005227
TR-021011
AKOS000118871
I01-8768
Q-100150
S01-0256
W-105037
(E)-3-phenyl-acrylic acid
BRN 0507757
BRN 1905952
FEMA No. 2288
FT-0623829
FT-0655071
trans-Cinnamic acid, >=99%, FG
Cinnamic acid, (E)-
Tox21_112279
Tox21_302137
(E)-3-phenylprop-2-enoate
140-10-3
621-82-9
F2191-0134
(2E)-2-Phenyl-2-propenoate
(2E)-3-Phenyl-2-propenoate
(E)-3-Phenyl-2-propenoic acid
(E)-3-phenylprop-2-enoic acid
9045-22-1
NCGC00165979-01
NCGC00255114-01
AB00374254-03
CAS-140-10-3
EINECS 205-398-1
EINECS 210-708-3
(2E)-2-Phenyl-2-propenoic acid
(2E)-3-Phenyl-2-propenoic acid
(2E)-3-phenylprop-2-enoic acid
63938-16-9
SR-05000002380
trans-Cinnamic acid, 99% 100g
MolPort-000-881-745
trans-Cinnamic acid, natural, >=99%, FCC, FG
SR-05000002380-1
trans-Cinnamic acid, purum, >=99.0% (T)
2-Propenoic acid, 3-phenyl-, (E)-
4-09-00-02002 (Beilstein Handbook Reference)
2-Propenoic acid, 3-phenyl-, (2E)-
1BE36587-A165-4142-9340-18FFE3E03426
InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6
IUPAC name(E)-3-phenylprop-2-enoic acid
SMILESC1=CC=C(C=C1)C=CC(=O)O
InchiInChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
FormulaC9H8O2
PubChem ID444539
Molweight148.161
LogP2.14
Atoms19
Bonds19
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationBenzenoids Acids Alkenes carboxylic acids

mVOC Specific Details

MS-Links
MS-MS Spectrum 179668
MS-MS Spectrum 201728
MS-MS Spectrum 4932 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 4925 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4926 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 182001
MS-MS Spectrum 1325 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179667
MS-MS Spectrum 182003
MS-MS Spectrum 4924 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 1324 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4927 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 4928 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201727
MS-MS Spectrum 201729
MS-MS Spectrum 4931 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 179669
MS-MS Spectrum 182002
MS-MS Spectrum 1326 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus Bisporus (brown)nanortheast PortugalReis et al., 2012
FungiAgaricus Bisporus (white)nanortheast PortugalReis et al., 2012
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiBjerkandera Adustan/aSchulz and Dickschat, 2007
FungiGanoderma Lucidumnanortheast PortugalHeleno et al., 2012
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
Fungi Stereum SubpileatumBirkinshaw et al 1957
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiBjerkandera Adustan/an/a
FungiGanoderma Lucidumsolid MMN culture medium, liquid MMN culture medium, PDA culture mediumHPLC-DAD-MSYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
Fungi Stereum Subpileatumno


Benzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Benzenecarboxylate
Carboxypolystyrene
Benzenemethanoate
Benzeneformate
Carboxybenzene
benzenecarboxylic acid
Benzenemethanoic acid
Benzoesaeure
phenylcarboxy
Phenylcarboxylic acid
Phenylformate
Benzenemethonic acid
Benzoicacid
Benzeneformic acid
Diacylate
Dracylate
Kyselina benzoova
phenylformic acid
Retardex
Tennplas
WPYMKLBDIGXBTP-UHFFFAOYSA-N
Acide benzoique
Aromatic carboxylic acid
Benzoesaeure GK
Benzoesaeure GV
Acido benzoico
Aromatic acid
Benzoic acid,medicinal
Diacylic acid
Dracylic acid
Oracylic acid
Phenyl carboxylic acid
ScavengePore™ benzoic acid
benzoic acid
Benzoic acid Natural
BOX
Natural Benzoic Acid
Retarded BA
Retarder BA
Retarder BAX
Salvo liquid
Salvo powder
Solvo powder
Unisept BZA
Flowers of benjamin
Flowers of benzoin
phenyl formic acid
Sodium benzoic acid
Tenn-Plas
1gyx
1kqb
Benzoic Acid USP
Benzoic acid, analytical standard
MP Benzoic acid
8SKN0B0MIM
Benzoesaeure [German]
CHEMBL541
Salvo, liquid
Solvo, powder
AC1L18SV
AC1Q73KP
Benzoic acid, meets USP testing specifications
BENZOIC ACID, ACS
Benzoic acid, ammonium salt
Benzoic acid, tech
C7H6O2
HA 1
NSC149
SCHEMBL1378
UNII-8SKN0B0MIM
WLN: QVR
Acide benzoique [French]
Acido benzoico [Italian]
E210
K073
KSC352Q8R
Kyselina benzoova [Czech]
ZINC1011
ACMC-1BI02
ARONIS27062
Benzoate (VAN)
Benzoic acid (natural)
Benzoic acid / Benzoate
NSC7918
B0062
B2635
BENZOIC ACID- D5
Benzoic acid, pharmaceutical secondary standard; traceable to USP
CTK2F2888
HMDB01870
HSDB 704
AS04617
Benzoic acid, tech.
BIDD:ER0597
DB03793
LS-280
LS41489
NE10192
NSC 149
NSC-149
RL04514
SAMPL4, O1
BDBM197302
Benzoic acid (TN)
BENZOIC ACID,99%,EXTRA PURE
bmse000300
C00180
C00539
CCRIS 1893
D00038
DSSTox_CID_143
E 210
HMS2092F18
HMS2267D03
HMS3652B03
AK109354
Benzoic acid [USAN:JAN]
Benzoic acid, European Pharmacopoeia (EP) Reference Standard
BS-3752
BT000118
DTXSID6020143
NSC758203
OR033950
OR320218
OR321743
SBB040515
STK301730
A835250
Benzoic acid [USP:JAN]
CHEBI:30746
PHENYL, 4-CARBOXY-
4CN-0999
AB1002068
AI3-0310
AJ-07949
AN-22195
AN-23749
ANW-35104
ANW-44013
Benzoic acid, United States Pharmacopeia (USP) Reference Standard
BP-30148
DSSTox_GSID_20143
KB-75310
SC-46861
TRA0015745
TRA0068106
Caswell No. 081
DSSTox_RID_75396
MFCD00002398
MFCD03456189
AI3-03710
Benzoic acid, purified by sublimation, >=99%
CCG-213088
DB-029471
HA 1 (acid)
NSC-758203
RT-004576
RTR-032704
ST24030107
ST45061539
TR-035735
AKOS000119619
Benzoic acid (JP17/USP)
Benzoic acid, AR, >=99%
Benzoic acid, LR, >=99%
Benzoic acid, tested according to Ph.Eur.
EPA Pesticide Chemical Code 009101
Epitope ID:139965
I01-1943
Z57127480
Benzoic acid, Standard for quantitative NMR, TraceCERT(R)
FEMA No. 2131
FT-0622705
MLS002415717
SMR001252220
65-85-0
Tox21_202403
Tox21_300180
Benzoic acid, ReagentPlus(R), 99%
F2191-0092
CAS-65-85-0
Melting point standard 121-123C, analytical standard
8013-63-6
Benzoic acid (7CI,8CI,9CI)
Benzoic acid, ACS reagent, >=99.5%
MCULE-4467353796
NCGC00091886-01
NCGC00091886-02
NCGC00091886-03
NCGC00254112-01
NCGC00259952-01
AB00949635_05
AB00949635_06
EINECS 200-618-2
Benzoic acid, 99% 250g
Benzoic acid, SAJ special grade, >=99.5%
Pharmakon1600-01503001
606-EP2269610A2
606-EP2269988A2
606-EP2270002A1
606-EP2270006A1
606-EP2270008A1
606-EP2270009A1
606-EP2270010A1
606-EP2270011A1
606-EP2270114A1
606-EP2272822A1
606-EP2272827A1
606-EP2272848A1
606-EP2274983A1
606-EP2275105A1
606-EP2275401A1
606-EP2275413A1
606-EP2277507A1
606-EP2277848A1
606-EP2277867A2
606-EP2277870A1
606-EP2277879A1
606-EP2277881A1
606-EP2280003A2
606-EP2280010A2
606-EP2281559A1
606-EP2281563A1
606-EP2281812A1
606-EP2281819A1
606-EP2281823A2
606-EP2284146A2
606-EP2284147A2
606-EP2284149A1
606-EP2284160A1
606-EP2284165A1
606-EP2284169A1
606-EP2284178A2
606-EP2284179A2
606-EP2286795A1
606-EP2287153A1
606-EP2287156A1
606-EP2287161A1
606-EP2287162A1
606-EP2287165A2
606-EP2287166A2
606-EP2289510A1
606-EP2289876A1
606-EP2289883A1
606-EP2289890A1
606-EP2292592A1
606-EP2292597A1
606-EP2292617A1
606-EP2292619A1
606-EP2292620A2
606-EP2292621A1
606-EP2292624A1
606-EP2295401A2
606-EP2295402A2
606-EP2295416A2
606-EP2295418A1
606-EP2295424A1
606-EP2295426A1
606-EP2295427A1
606-EP2295429A1
606-EP2295433A2
606-EP2295438A1
606-EP2295550A2
606-EP2298734A2
606-EP2298735A1
606-EP2298742A1
606-EP2298744A2
606-EP2298748A2
606-EP2298755A1
606-EP2298758A1
606-EP2298759A1
606-EP2298772A1
606-EP2298776A1
606-EP2298783A1
606-EP2301536A1
606-EP2301538A1
606-EP2301911A1
606-EP2301924A1
606-EP2301925A1
606-EP2301929A1
606-EP2301931A1
606-EP2301935A1
606-EP2301937A1
606-EP2301939A1
606-EP2301940A1
606-EP2305250A1
606-EP2305257A1
606-EP2305646A1
606-EP2305651A1
606-EP2305659A1
606-EP2305662A1
606-EP2305664A1
606-EP2305668A1
606-EP2305669A1
606-EP2305672A1
606-EP2305674A1
606-EP2305675A1
606-EP2305679A1
606-EP2305687A1
606-EP2308833A2
606-EP2308839A1
606-EP2308848A1
606-EP2308851A1
606-EP2308854A1
606-EP2308857A1
606-EP2308858A1
606-EP2308861A1
606-EP2308865A1
606-EP2308873A1
606-EP2308875A1
606-EP2308877A1
606-EP2311455A1
606-EP2311801A1
606-EP2311802A1
606-EP2311803A1
606-EP2311807A1
606-EP2311809A1
606-EP2311810A1
606-EP2311811A1
606-EP2311815A1
606-EP2311816A1
606-EP2311817A1
606-EP2311818A1
606-EP2311831A1
606-EP2311842A2
606-EP2314295A1
606-EP2314579A1
606-EP2314584A1
606-EP2314588A1
606-EP2314593A1
606-EP2316457A1
606-EP2316458A1
606-EP2316459A1
606-EP2316825A1
606-EP2316826A1
606-EP2316827A1
606-EP2316828A1
606-EP2316836A1
606-EP2371814A1
606-EP2371831A1
606-EP2372017A1
606-EP2374788A1
606-EP2377845A1
Benzoic acid, SAJ first grade, >=99.5%
Benzoic acid, Vetec(TM) reagent grade, 98%
SR-05000001919
117500-35-3
331473-08-6
SBI-0206720.P001
MolPort-000-871-563
Benzoic acid, >=99.5%, FCC, FG
S4161,65-85-0
Benzoic acid, p.a., 99.5%
SR-05000001919-1
Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard
S4162,121-54-0
Benzoic acid, natural, >=99.5%, FCC, FG
Benzoic acid on polystyrene, 1.6-2.1 mmol/g
Benzoic acid, for calorimetrical determination (approx. 26460 J/g)
Benzoic acid, USP, 99.5-100.5%
0BE368DC-6DE6-4927-AECF-E4BB2968A4A0
Benzoic acid, puriss. p.a., ACS reagent, 99.9%
Benzoic acid,4-fluoro-2,6-dimethyl-, methyl ester
Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%
Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)
Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric)
ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading
Carboxypolystyrene, 100-200 mesh, extent of labeling: 0.5-1.5 mmol/g loading, 1 % cross-linked
Carboxypolystyrene, 100-200 mesh, extent of labeling: 1.6-3.0 mmol/g loading, 1 % cross-linked
Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric)
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9
IUPAC namebenzoic acid
SMILESC1=CC=C(C=C1)C(=O)O
InchiInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
FormulaC7H6O2
PubChem ID243
Molweight122.123
LogP1.63
Atoms15
Bonds15
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids benzenoids

mVOC Specific Details

Volatilization
A pKa of 4.20(1) indicates benzoic acid will exist almost entirely in the ionized form at pH values of 5 to 9 and, therefore, volatilization from water or moist soil surfaces is not expected to be an important fate process. Benzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7.0X10-4 mm Hg at 25 deg C(2).
Literature: (1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (2) McEachern DM, Sandoval O; J Phys E 6: 155-161 (1973)
Soil Adsorption
Koc of benzoic acid is estimated as 15(SRC), using a log Kow of 1.87(1) and a regression-derived equation(2). An experimental log Koc of 1.50 (Koc = 31) has been reported, test details not available(3). According to a classification scheme(4), these Koc values suggest that benzoic acid is expected to have very high mobility in soil. The pKa of benzoic acid is 4.20(5), indicating that this compound will exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(6). Freundlich adsorption constants of 0.23, 0 and 0 were reported using Ersum sandy till (pH 4.7; 0.25% OC), Tirstrup melt water sand (pH 6.1; 0.09% OC) and Djursland clayey till (pH 7.6; 0.22% OC), respectively, at 6 deg C. Soils were collected in North Sealand and Djursland, Jutland(7). Benzoic acid displayed negligible adsorption when using a montmorillonite (Volclay bentonite, Upton WY) clay(8).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 29 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 19, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (6) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (7) Loekke H; Water Air Soil Pollut 22: 373-87 (1984) (8) Bailey GW et al; Soil Sci Soc Amer Proc 32: 222-34 (1968)
Vapor Pressure
PressureReference
7.0X10-4 mm Hg at 25 deg CMcEachern DM, Sandoval O; J Phys E 6: 155-61 (1973)
MS-Links
MS-MS Spectrum 1757 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5517 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 1756 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5514 - EI-B (HITACHI RMU-7) Positive
MS-MS Spectrum 180881
MS-MS Spectrum 178562
MS-MS Spectrum 5521 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 180880
MS-MS Spectrum 1758 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5516 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 5515 - EI-B (HITACHI RMU-6E) Positive
MS-MS Spectrum 180879
MS-MS Spectrum 5519 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 178561
MS-MS Spectrum 5518 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 5520 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 178560
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2019
BacteriaBacillus Artrophaeus LSSC22Agriculture University of Nanjing, ChinaTahir et al. 2032
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Artrophaeus LSSC22LBSPME-GC-MSno
FungiAgaricus BlazeinaHPLCYes
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes


3,4-dimethoxybenzaldehyde

Mass-Spectra

Compound Details

Synonymous names
Protocatechuecaldehyde dimethyl ether
Protocatechualdehyde dimethyl ether
VERATRYLALDEHYDE
Methylvanillin
VERATRALDEHYDE
Protocatechuic aldehyde dimethyl ether
Veratral
Veratric aldehyde
Veratrum aldehyde
Veratryl aldehyde
WJUFSDZVCOTFON-UHFFFAOYSA-N
3,4dimethoxybenzaldehyde
Vanillin methyl ether
3,4-Dimethoxybenzenecarbonal
p-Veratric aldehyde
Vanillin methyl ether; Veratraldehyde
3,4-DIMETHOXYBENZALDEHHYDE
AC1L1QYK
AC1Q4FDU
3,4 dimethoxybenzaldehyde
3,4-Dimethoxybenzaldehyde
4,3-dimethoxybenzaldehyde
4-O-Methylvanillin
Benzaldehyde,4-dimethoxy-
PubChem8238
UI88P68JZD
3, 4-Dimethoxybenzaldehyde
3,4-Dimethoxy benzaldehyde
3,4-DIMETHOXY-BENZALDEHYDE
AC1Q46T0
KSC175E8J
3,4-dimethoxybenzaldehyde (veratraldehyde)
NSC8500
SCHEMBL25202
UNII-UI88P68JZD
Veratraldehyde-2-13C
CTK0H5284
D0507
ACMC-209a6e
ACT06905
AS02987
CM13990
LS-628
NE10275
NSC24521
RP22905
bmse010220
C02201
CCRIS 6285
FEMA 3109
ZINC155456
BBL010373
BC622797
CHEMBL1088937
DTXSID7026285
NSC-8500
OR025647
OR208289
SBB040236
STK188425
TL806334
Veratraldehyde, >=98%, FG
ZB006061
CHEBI:17098
DSSTox_CID_6285
3,4-Dimethoxybenzaldehyde, 99%
4CN-0811
AB1000043
AC-10201
AJ-13584
AK-46721
AN-22815
ANW-17460
BR-46721
CJ-01437
DSSTox_GSID_26285
KB-28345
NSC 24521
NSC-24521
SC-00570
ST2410267
TRA0003531
BB_NC-2052
Benzaldehyde, 3,4-dimethoxy-
DSSTox_RID_78087
MFCD00003363
Verapamil Related Compound E, United States Pharmacopeia (USP) Reference Standard
ZINC00155456
AI3-08099
AM20050100
DB-014213
RTC-010113
ST45169641
TC-010113
TIMTEC-BB SBB040236
WLN: VHR CO1 DO1
AKOS000118989
I01-2283
W-108485
BRN 0473899
FEMA No. 3109
FT-0600118
LABOTEST-BB LT00235863
LABOTEST-BB LT03331050
OTAVA-BB 1180632
Tox21_201566
Tox21_303074
120-14-9
F2190-0618
AKOS BBS-00003208
MCULE-1202068347
NCGC00091642-01
NCGC00091642-02
NCGC00091642-03
NCGC00257217-01
NCGC00259115-01
CAS-120-14-9
EINECS 204-373-2
MolPort-000-871-214
AH-034/32845024
107052-EP2295423A1
107052-EP2298744A2
107052-EP2374783A1
107052-EP2377841A1
3,4-Dimethoxybenzaldehyde (Verapamil Related Compound E - USP), pharmaceutical secondary standard; traceable to USP
InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H
IUPAC name3,4-dimethoxybenzaldehyde
SMILESCOC1=C(C=C(C=C1)C=O)OC
InchiInChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
FormulaC9H10O3
PubChem ID8419
Molweight166.176
LogP1.37
Atoms22
Bonds22
H-bond Acceptor3
H-bond Donor0
Chemical ClassificationAldehydes carboxylic acids alcohols benzenoids ethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Fungi Bjerkandera AdustaSpinnler at al. 1999
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi Bjerkandera Adustano


(4-methoxyphenyl)methanol

Mass-Spectra

Compound Details

Synonymous names
METHOXYBENZYLALCOHOL
p-methoxybenzylalcohol
4-Methoxybenzenemethanol
4-Methoxybenzylalcohol
4-methoxyphenylmethanol
MSHFRERJPWKJFX-UHFFFAOYSA-N
para-methoxybenzyl alcohol
4-methoxyphenylmethyl alcohol
Anise alcohol
Anisic alcohol
Anisyl alcohol
p-Methoxybenzyl alcohol
Anis alcohol
JandaJel™-Wang
4-Anisylalcohol
4-methoxy-benzylalcohol
4-METHOXYBENZYL ALCOHOL
4-methoxylbenzyl alcohol
para-anisyl alcohol
AC1L1PFU
AC1Q4CTD
p-Anisol alcohol
p-Anisyl alcohol
ACMC-1BOZM
p-methoxy-benzyl alcohol
4-Methoxybenzyl alcohol, analytical standard
(4-Methoxyphenyl)methanol
4-(Hydroxymethyl)anisole
4-methoxy-benzyl alcohol
(4-methoxyphenyl)methyl alcohol
Anisalcohol, p-
Anisyl alcohol (natural)
I796
UNII-NT090XT6TE component MSHFRERJPWKJFX-UHFFFAOYSA-N
(4-Methoxyphenyl)methanol #
1-methoxy-4-hydroxymethyl-benzene
Benzenemethanol, 4-methoxy-
NSC2151
PubChem19100
SCHEMBL27329
(4-methoxyphenyl)-methanol
7N6XGV3U49
M0107
CHEMBL294431
RP20452
STR00774
A15090
Benzyl alcohol, p-methoxy-
bmse010025
CCRIS 5111
UNII-7N6XGV3U49
ZINC388232
[4-(methyloxy)phenyl]methanol
BBL027471
DTXSID6044357
Jsp000493
LS-2359
NSC 2151
NSC-2151
OR011030
OR139629
OR139630
PS-4037
SBB063123
STL146342
ZB011371
(4-Methoxy-phenyl)-methanol
4-Methoxybenzyl alcohol, 98%
AJ-20500
AK-46460
AN-24704
ANW-15175
CJ-03159
DSSTox_GSID_44357
DSSTox_GSID_47486
KB-72670
SC-22786
TL8003089
TRA0030835
WLN: Q1R DO1
(4-methoxyphenyl)methan-1-ol
BB_NC-2176
DSSTox_CID_24357
DSSTox_RID_80166
DSSTox_RID_82376
MFCD00004653
ZINC00388232
AI3-01170
AM20020146
DB-003500
KB-242482
RTR-001078
ST24034728
ST51037938
TR-001078
AKOS000249369
I01-0458
J-501422
Z54603098
BRN 0636654
FEMA No. 2099
FT-0618922
FT-0671160
AZ0001-0024
Tox21_301115
Tox21_302521
105-13-5
Anisyl alcohol, natural, >=98%, FG
F0001-0102
1331-81-3
Anisyl alcohol, >=98%, FCC, FG
MCULE-6123978072
NCGC00248292-01
NCGC00255015-01
NCGC00256684-01
CAS-105-13-5
EINECS 203-273-6
4-Methoxybenzyl alcohol, 98% 100g
CAS-1331-81-3
185532-75-6
4-METHOXY-[7-13C]-BENZYL ALCOHOL
MolPort-001-759-992
69425-EP2275414A1
69425-EP2287155A1
69425-EP2308838A1
69425-EP2308861A1
4-06-00-05909 (Beilstein Handbook Reference)
JandaJel(TM)-Wang, 100-200 mesh, extent of labeling: 1.0 mmol/g loading, 2 % cross-linked
InChI=1/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H
IUPAC name(4-methoxyphenyl)methanol
SMILESCOC1=CC=C(C=C1)CO
InchiInChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
FormulaC8H10O2
PubChem ID7738
Molweight138.166
LogP1.05
Atoms20
Bonds20
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzenoids ethers alcohols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Bjerkandera AdustaSpinnler at al. 1995
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Bjerkandera Adustano
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.


(3,4-dimethoxyphenyl)methanol

Mass-Spectra

Compound Details

Synonymous names
veratrole alcohol
OEGPRYNGFWGMMV-UHFFFAOYSA-N
VERATRYL ALCOHOL
3,4-dimethoxybenzenemethanol
3,4dimethoxybenzyl alcohol
3,4-Dimethoxybenzylalcohol
Benzenemethanol,4-dimethoxy-
3,4-Dimethoxyphenylmethyl alcohol
AC1Q46WK
AC1L1O1S
3,4-dimethoxy-benzenemethanol
3,4-dimethoxybenzyl methanol
PubChem7452
3,4-Dimethoxybenzyl alcohol
3,4-dimethoxy-benzenemethano
KSC496G0J
NSC6317
CTK3J6304
MB4T4A711H
RP23092
AS05969
AM81461
CM13395
LS10643
AC1Q5789
(3,4-Dimethoxyphenyl)methanol
3, 4-Dimethoxybenzyl alcohol
3,4-dimethoxy-benzyl alcohol
3,4-Dimethoxybenzyl alcohol
SCHEMBL119395
UNII-MB4T4A711H
ZINC388569
C21420
bmse010029
Veratryl alcohol (8CI)
A25060
BBL027469
STL373549
SBB058837
OR002183
NSC-6317
NSC 6317
DTXSID1059076
Benzenemethanol, 3,4-dimethoxy-
(3,4-Dimethoxyphenyl)methanol #
M-7264
ACMC-20978c
CHEBI:62150
(3,4-dimethoxyphenyl)-methanol
3,4-dimethoxy-benzenemethano;3,4-dimethoxy-Benzenemethanol
KB-28355
TL8000029
ANW-13642
ST2407947
AJ-20694
SC-46625
AK-62130
CJ-03301
rarechem al bd 0062
ZINC00388569
BB_SC-9385
Verapamil Related Compound F, United States Pharmacopeia (USP) Reference Standard
3,4-Dimethoxybenzyl alcohol (Veratryl alcohol)
MFCD00004638
RTR-029163
[3,4-bis(methyloxy)phenyl]methanol
DB-015984
ST50406387
DB-057359
AI3-24181
TR-029163
I01-3642
ZINC168739090
AKOS000119346
I01-5789
J-511214
3,4-Dimethoxybenzyl alcohol, 96%
FT-0631460
93-03-8
Z360895178
(3,4-dimethoxyphenyl)methan-1-ol
F0001-2235
MCULE-1479539782
EINECS 202-212-0
MolPort-001-791-495
3,4-Dimethoxybenzyl alcohol, 97% 25g
3,4-Dimethoxybenzyl alcohol (Verapamil Related Compound F - USP), pharmaceutical secondary standard; traceable to USP
IUPAC name(3,4-dimethoxyphenyl)methanol
SMILESCOC1=C(C=C(C=C1)CO)OC
InchiInChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3
FormulaC9H12O3
PubChem ID7118
Molweight168.192
LogP0.89
Atoms24
Bonds24
H-bond Acceptor3
H-bond Donor1
Chemical Classificationbenzenoids alcohols ethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Bjerkandera AdustaSpinnler at al. 1996
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Bjerkandera Adustano
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.


4-(hydroxymethyl)phenol

Mass-Spectra

Compound Details

Synonymous names
Parahydroxybenzyl Alcohol
Gastrodigenin
4-Hydroxybenzenemethanol
4-Hydroxybenzylalcohol
BVJSUAQZOZWCKN-UHFFFAOYSA-N
para-hydroxybenzyl alcohol
4-hydroxymethylphenol
p-Methylolphenol
p-Hydroxybenzyl alcohol
4-Methylolphenol
B4-hydroxy-enzenemethanol
4-Hydroxy-benzylalcohol
4-hydroxybenzyl alcohol
4-hydroxybenzyl-alcohol
4-Hydroxyphenyl Carbinol
4-Hydroxyphenyl methanol
HYDROXYBENZYL-4 ALCOHOL
4-hydroxymethyl phenol
4-Hydroxymethyl-phenol
4HBA
p-(Hydroxymethyl)phenol
p-hydroxy-Benzyl alcohol
4-Hydroxybenzyl alcohol, analytical standard
alpha-Hydroxy-p-cresol
(4-Hydroxyphenyl)methanol
4-hydroxy benzyl alcohol
4-hydroxy-benzyl alcohol
4-hydroxyl-benzyl alcohol
AC1Q7C0X
AC1Q7C8A
1A3AH1FP1B
4-(Hydroxymethyl)phenol
a-hydroxy-p-cresol
ACMC-1BDK0
AC1L18J9
KSC489M6F
ARONIS24225
Benzenemethanol, 4-hydroxy-
SCHEMBL62690
UNII-1A3AH1FP1B
CTK3I9662
HMDB11724
ACT01155
AS00576
CHEMBL202132
RP19568
STR00674
A15709
Benzyl alcohol, p-hydroxy-
bmse000623
bmse010028
C17467
CCRIS 5114
FEMA 3987
ZINC388762
.alpha.-Hydroxy-p-cresol
BBL025863
BC227836
DTXSID8073920
NSC227926
OR010965
OR189822
OR304873
PS-3494
SBB059322
STL284640
TL806254
ZB011693
4-Hydroxybenzyl alcohol, 99%
CHEBI:67410
4CN-0695
AB0010766
AC-24727
AJ-20768
AK-47325
AN-16391
ANW-34146
BR-47325
CJ-03341
KB-39158
LS-30758
PARAGOS 420603
SC-18384
ST2418404
(4-hydroxyphenyl)methan-1-ol
BDBM50177408
MFCD00004658
RARECHEM AL BD 0098
ZINC00388762
AM20050567
DB-003490
KB-192719
NSC 227926
NSC-227926
RTC-063801
ST45053891
TC-063801
AKOS000121529
I01-0336
Q-200481
FT-0618701
4-Hydroxybenzyl alcohol, >=98%, FG
623-05-2
Benzenemethanol, 4-hydroxy- (9CI)
MCULE-8377025602
Benzyl alcohol, p-hydroxy- (8CI)
EINECS 210-768-0
MolPort-000-139-973
4-(hydroxymethyl)phenol (ACD/Name 4.0)
InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H
IUPAC name4-(hydroxymethyl)phenol
SMILESC1=CC(=CC=C1CO)O
InchiInChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
FormulaC7H8O2
PubChem ID125
Molweight124.139
LogP0.9
Atoms17
Bonds17
H-bond Acceptor2
H-bond Donor2
Chemical Classificationalcohols benzenoids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.


2-butylfuran

Mass-Spectra

Compound Details

Synonymous names
NWZIYQNUCXUJJJ-UHFFFAOYSA-N
NWZIYQNUCXUJJJ-UHFFFAOYSA-
2-BUTYLFURAN
AC1L2GGS
2-Butylfuran, AldrichCPR
2-butyl furan
2-n-Butylfuran
81JV9ZYK0D
ACMC-1AD5K
OR3223
UNII-81JV9ZYK0D
Furan, butyl-
CTK1D6431
B2412
SCHEMBL256700
2-n-Butyl furan
PS-4850
DTXSID8073340
AK324207
HE019489
HE343745
CHEBI:89750
ZINC2037803
ANW-30174
CJ-32100
FCH1114917
Furan, 2-butyl-
ACM4466244
KB-85568
C-52872
ZX-AT005470
MFCD00047071
ZINC02037803
TC-118919
AKOS025396869
FT-0613148
I14-94392
2-(But-1-yl)furan
1-(Fur-2-yl)butane
4466-24-4
EINECS 224-732-7
MolPort-001-767-623
InChI=1/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
IUPAC name2-butylfuran
SMILESCCCCC1=CC=CO1
InchiInChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
FormulaC8H12O
PubChem ID20534
Molweight124.183
LogP2.72
Atoms21
Bonds21
H-bond Acceptor0
H-bond Donor0
Chemical Classificationfurans ethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
Fungi Bjerkandera AdustaZiegenbein et al 2010
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
Fungi Bjerkandera Adustano
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiXylaria Sp.PDA mediumSPME-GC/MSYes


3-chloro-4-methoxybenzaldehyde

Compound Details

Synonymous names
WYVGYYIZXPXHAZ-UHFFFAOYSA-N
3-Chloroanisaldehyde
3-Chloro-4-methoxybenzenecarbaldehyde
AC1L2VMM
3-Chloro-4-methoxybenzaldehyde
AC1Q45EQ
PubChem2638
3-Chloro-p-anisaldehyde
ACMC-1AP2W
AC1Q3M71
CL8902
C1797
CTK1D7568
3-Chloro-4-methoxybenzal dehyde
3-Chloro-4-methoxy-benzaldehyde
X2717
SCHEMBL335717
VZ26640
RP10500
CM10157
AM83075
AS03845
AS05559
CC-986
ZINC586297
A23104
BBL022911
ZB014488
STK198720
SBB003854
OR015102
Q-8044
AK-87995
DTXSID50197671
AJ-23615
SC-96200
ANW-13938
KB-31014
ACN-S001191
MFCD00016601
ZINC00586297
ST24042040
ST45059178
TC-069796
TL80073960
RTC-069796
3-Chloro-4-methoxybenzaldehyde, 97%
DB-011167
CS-W004738
AKOS000295169
J-512240
I01-5236
I01-3908
3 -Chloro-4 -me thoxybenzaldehyde
Benzaldehyde, 3-chloro-4-methoxy-
12W-0807
BB 0217678
FT-0615412
EN300-85152
MCULE-6598481701
4903-09-7
EINECS 225-532-2
MolPort-000-894-031
IUPAC name3-chloro-4-methoxybenzaldehyde
SMILESCOC1=C(C=C(C=C1)C=O)Cl
InchiInChI=1S/C8H7ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
FormulaC8H7ClO2
PubChem ID78619
Molweight170.59
LogP2.13
Atoms18
Bonds18
H-bond Acceptor2
H-bond Donor0
Chemical Classificationhalogenated compounds benzenoids ethers aldehydes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Anthracophyllum DiscolorSchalchali et al. 2016
Fungi Bjerkandera AdustaSpinnler at al. 1996
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Anthracophyllum Discolorno
Fungi Bjerkandera Adustano


3,5-dichloro-4-methoxybenzaldehyde

Compound Details

Synonymous names
LEEKELDJRCUBEM-UHFFFAOYSA-N
AC1LH820
Z0585
CTK1D5475
3,5-dichloro-4-methoxybenzaldehyde
BBB/893
ARONIS023345
ZINC454532
BBL023378
AK199330
STK188427
SCHEMBL2391793
SBB080367
Q-8046
BB0257358
3,5-dichloro-4-methoxy benzaldehyde
FCH1317939
AB0042700
ZINC00454532
MFCD04070684
ZX-AS004122
ST45052845
ST51009593
KB-179508
TR-043082
AKOS000290660
BB 0257358
MCULE-5459456675
MolPort-000-996-583
IUPAC name3,5-dichloro-4-methoxybenzaldehyde
SMILESCOC1=C(C=C(C=C1Cl)C=O)Cl
InchiInChI=1S/C8H6Cl2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
FormulaC8H6Cl2O2
PubChem ID883207
Molweight205.03
LogP2.74
Atoms18
Bonds18
H-bond Acceptor2
H-bond Donor0
Chemical Classificationhalogenated compounds aldehydes benzenoids ethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Anthracophyllum DiscolorSchalchali et al. 2017
Fungi Bjerkandera AdustaSpinnler at al. 1997
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Anthracophyllum Discolorno
Fungi Bjerkandera Adustano


(3,5-dichloro-4-methoxyphenyl)methanol

Compound Details

Synonymous names
AC1LHVAD
3,5-Dichloroanisylalcohol
AC1Q3M1K
CTK1C6918
ZINC470083
HMS1589F17
AK479270
SCHEMBL2388964
OR273303
3,5-Dichloro-4-methoxybenzyl alcohol
Z-2823
Ambcb7585174
SC-42245
KB-276849
AKOS022959314
(3,5-dichloro-4-methoxyphenyl)methanol
Benzenemethanol, 3,5-dichloro-4-methoxy-
MCULE-9447881358
4892-23-3
IUPAC name(3,5-dichloro-4-methoxyphenyl)methanol
SMILESCOC1=C(C=C(C=C1Cl)CO)Cl
InchiInChI=1S/C8H8Cl2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3,11H,4H2,1H3
FormulaC8H8Cl2O2
PubChem ID893589
Molweight207.05
LogP2.26
Atoms20
Bonds20
H-bond Acceptor2
H-bond Donor1
Chemical Classificationhalogenated compounds alcohols benzenoids ethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Bjerkandera AdustaSpinnler at al. 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Bjerkandera Adustano