Results for:
Species: Lentinula edodes

Hexadecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
pentadecanecarboxylate
Pentadecanecarboxylic acid
Palmitinsaeure
Palmiticacid
Hexadecoate
Palmitinate
palmitoate
Calcium palmitate
Hexadecanoic acid
Hydrofol
IPCSVZSSVZVIGE-UHFFFAOYSA-N
palmitate
hexadecoic acid
Hexadecylic acid
hexaectylic acid
Palmitinic acid
1-Pentadecanecarboxylic acid
Hexadecanoic acid anion
Hexadecanoic acid Palmitic acid
n-hexadecoate
palmitic acid
palmitoic acid
1-hexyldecanoate
Cetylic acid
FAT
palmic acid
Palmitic acid_RaGuSa
PLM
Fatty acid pathway
n-Hexadecanoic acid
Palmitic acid_jeyam
2hmb
2hnx
n-Hexadecoic acid
Palmitic acid, analytical standard
1-Hexyldecanoic Acid
ACMC-1ASQF
3v2q
AC1L1AH2
Palmitic acid, pure
Edenor C16
SCHEMBL6177
1b56
GTPL1055
I728
KSC270O2R
Palmitic acid 95%
C16 fatty acid
CHEMBL82293
Emersol 140
Emersol 143
Industrene 4516
NSC5030
Palmitic acid (natural)
Pristerene 4934
Univol U332
CTK1H0728
HMDB00220
Hystrene 8016
Hystrene 9016
Kortacid 1695
Kortacid 1698
Lunac P 95KC
N2456
P0002
P1145
QSPL 166
DB03796
Glycon P-45
Hexadecanoic acid (9CI)
Lunac P 95
Lunac P 98
P5585_SIGMA
PA 900
Palmitic acid (NF)
Palmitic acid, >=99%
Prifac 2960
Prifrac 2960
RP29137
2V16EO95H1
bmse000590
C00249
C16:0
CCRIS 5443
D05341
HMS3649N08
HSDB 5001
Hydrofol Acid 1690
Loxiol EP 278
Palmitic acid, European Pharmacopoeia (EP) Reference Standard
WLN: QV15
BBL011563
DNC005038
DTXSID2021602
FA 1695
LP002534
LS-2331
NSC 5030
NSC-5030
Palmitic acid [USAN:NF]
SBB017229
ST023798
STL146733
CHEBI:15756
DSSTox_CID_1602
Palmitic acid, certified reference material, TraceCERT(R)
Palmitic acid, pharmaceutical secondary standard; traceable to USP and PhEur
Palmitic acid, United States Pharmacopeia (USP) Reference Standard
UNII-2V16EO95H1
ZINC6072466
AB1002597
AK-48351
AN-23574
ANW-13574
DSSTox_GSID_21602
Palmitic acid, BioXtra, >=99%
SC-81752
(C14-C18)Alkylcarboxylic acid
BB_SC-9400
BDBM50152850
DSSTox_RID_76229
LMFA01010001
MFCD00002747
AI3-01594
RTC-060456
SEL10404124
ST24025707
TC-060456
AKOS005720983
BB_SC-09400
Epitope ID:141181
Palmitic acid (7CI,8CI)
S04-0102
BRN 0607489
FEMA No. 2832
FT-0626965
(C14-C18) Alkylcarboxylic acid
57-10-3
Palmitic acid, Grade II, ~95%
Z955123552
Fatty acids, C14-18
Tox21_112105
Tox21_201671
Tox21_302966
C16:0 (Lipid numbers)
CH3-[CH2]14-COOH
CAS-57-10-3
Palmitic acid, natural, 98%, FG
8045-38-3
MCULE-1361949901
NCGC00164358-01
NCGC00164358-02
NCGC00164358-03
NCGC00256424-01
NCGC00259220-01
Palmitic acid, >=95%, FCC, FG
Palmitic acid, for synthesis, 98.0%
Sodium Palmitate, Palmitic acid sodium salt, Sodium hexadecanoate, Sodium pentadecanecarboxylate, HSDB 759
EINECS 200-312-9
EINECS 266-926-4
Palmitic acid, >=98% palmitic acid basis (GC)
Palmitic acid, 95% 500g
60605-23-4
66321-94-6
67701-02-4
Palmitic acid, SAJ first grade, >=95.0%
Palmitic acid, Vetec(TM) reagent grade, 98%
SDA 17-005-00
SR-01000944716
Tox21_112105_1
116860-99-2
212625-86-0
MolPort-001-780-241
Palmitic acid, purum, >=98.0% (GC)
SR-01000944716-1
Light end (C14-C18) saturated fatty acid fraction from tallow fatty acids
4-02-00-01157 (Beilstein Handbook Reference)
BA71C79B-C9B1-451A-A5BE-B480B5CC7D0C
Microorganism:

Yes

IUPAC namehexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
FormulaC16H32O2
PubChem ID985
Molweight256.43
LogP6.26
Atoms50
Bonds49
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
An estimated pKa of 4.7(1) for palmitic acid indicates palmitic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). Palmitic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.8X10-7 mm Hg(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 7, 2008. (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of undissociated palmitic acid is estimated as 189,000(SRC), using a log Kow of 7.17(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated palmitic acid is expected to be immobile in soil. The estimated pKa of palmitic acid is 4.7(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 7, 2008. (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
3.8X10-7 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
BacteriaBacteroides Fragilis ATCC 25285n/aBrondz and Olsen, 1991
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/aBrondz and Olsen, 1991
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/aBrondz and Olsen, 1991
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/aBrondz and Olsen, 1991
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaPorphyromonas Endodontalis HG 181 (H 11a-e)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 182 (BN 11a-f)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 370 (ATCC 35406)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 412n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ATCC 33574n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES12-Bn/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES17-1n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES9-1n/aBrondz and Olsen, 1991
BacteriaPrevotella Disiens DSM 20516n/aBrondz and Olsen, 1991
BacteriaPrevotella Heparinolyticus ATCC 35895n/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES14B-3An/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES15-2n/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES4-Bn/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ATCC 33573n/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ES14B-3An/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ES9-3n/aBrondz and Olsen, 1991
BacteriaPrevotella Oris RPGn/aBrondz and Olsen, 1991
BacteriaPrevotella Veroralis ATCC 33779n/aBrondz and Olsen, 1991
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaWolinella Curva CCUG 13146 (ATCC 35224)n/aBrondz and Olsen, 1991
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/aBrondz and Olsen, 1991
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/aBrondz and Olsen, 1991
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
BacteriaBacillus Strain D13antibacterialsoil Malaysia and Tibet, China General Microbial culture center CGMCCXie et al. 2016
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacteroides Fragilis ATCC 25285n/an/a
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/an/a
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/an/a
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/an/a
BacteriaMarine Streptomycete (isolate B6007)n/an/a
BacteriaPorphyromonas Endodontalis HG 181 (H 11a-e)n/an/a
BacteriaPorphyromonas Endodontalis HG 182 (BN 11a-f)n/an/a
BacteriaPorphyromonas Endodontalis HG 370 (ATCC 35406)n/an/a
BacteriaPorphyromonas Endodontalis HG 412n/an/a
BacteriaPrevotella Buccae ATCC 33574n/an/a
BacteriaPrevotella Buccae ES12-Bn/an/a
BacteriaPrevotella Buccae ES17-1n/an/a
BacteriaPrevotella Buccae ES9-1n/an/a
BacteriaPrevotella Disiens DSM 20516n/an/a
BacteriaPrevotella Heparinolyticus ATCC 35895n/an/a
BacteriaPrevotella Oralis ES14B-3An/an/a
BacteriaPrevotella Oralis ES15-2n/an/a
BacteriaPrevotella Oralis ES4-Bn/an/a
BacteriaPrevotella Oris ATCC 33573n/an/a
BacteriaPrevotella Oris ES14B-3An/an/a
BacteriaPrevotella Oris ES9-3n/an/a
BacteriaPrevotella Oris RPGn/an/a
BacteriaPrevotella Veroralis ATCC 33779n/an/a
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaWolinella Curva CCUG 13146 (ATCC 35224)n/an/a
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/an/a
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/an/a
FungiLentinula EdodesnaGC/MSNo
FungiPleurotus Sajor-cajunaGC/MSNo
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
BacteriaBacillus Strain D13LBSPME-GC-MSyes
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo


Phthalic Acid

Mass-Spectra

Compound Details

Synonymous names
BENZENEDICARBOXYLICACID
Naphthalinate
o-Benzenedicarboxylate
PHTHALICACID
Alizarinate
Phthalinate
Naphthalinic acid
o-benzenedicarboxylic acid
o-Carboxybenzoate
o-dicarboxybenzene
Orthophthalic acid
XNGIFLGASWRNHJ-UHFFFAOYSA-N
Acide phtalique
Alizarinic acid
Kyselina ftalova
Phthalinic acid
phthals
Pathalic acid
phthalic acid
o-Carboxybenzoic acid
Pathalc acd
phthalsäure
ortho-phthalic acid
4kww
AC1L1AJQ
AC1Q1HCJ
Phthalate standard for IC
Phthalic acid, analytical standard
o-phthalic acid
1,2-benzenedicarboxylic acid
3,4-benzenedicarboxylic acid
CHEMBL1045
PHTHALIC ACID, ACS
SCHEMBL1808
Sunftal 20
Acide phtalique [French]
Kyselina ftalova [Czech]
s164
ACMC-209qya
NSC5348
6O7F7IX66E
H2983
HMDB02107
P0287
WLN: QVR BVQ
ZINC90750
benzene-1,2-dicarboxylic acid
DB02746
Phthalic acid, ~99%
RP22870
bmse000391
C01606
CCRIS 1446
HMS3039E17
HMS3604J03
HSDB 1339
Phthalic acid, European Pharmacopoeia (EP) Reference Standard
UNII-6O7F7IX66E
AK116685
BBL023724
DTXSID8021484
LS-1890
NSC 5348
NSC-5348
OR025173
OR183112
OR253495
OR331083
SBB058481
STL168879
benzene-1,2-dioic acid
CHEBI:29069
DSSTox_CID_1484
Phthalic acid, United States Pharmacopeia (USP) Reference Standard
AB1002491
AC-14464
AJ-10847
AN-20569
AN-24158
ANW-39200
BP-21159
DSSTox_GSID_21484
KB-59631
SC-67693
SC-74953
BDBM50080272
DSSTox_RID_76178
MFCD00002467
PHTHALIC ACID (CARBOXYL-13C)
AI3-02409
RTR-027988
ST24031536
ST50192167
AKOS000118898
I01-7091
J-523870
Phthalic acid, 99.5%
Phthalic acid, reagent grade, 98%
Z57127456
BRN 0608199
FT-0622644
MLS002152931
SMR001224528
88-99-3
1,2-Propylene glycol, bis(isooctyl phthalate)
Tox21_200915
3B1-008717
F3110-2832
CAS-88-99-3
4401-64-3
MCULE-4747891013
NCGC00090869-01
NCGC00090869-02
NCGC00258469-01
Phthalic acid, ACS reagent, >=99.5%
EINECS 201-873-2
Phthalic acid, SAJ special grade, >=99.0%
Phthalic acid, SAJ first grade, >=99.0%
Phthalic acid, Vetec(TM) reagent grade, 98%
1,2-Benzenedicarboxylic acid, 1-methyl-1,2-ethanediyl diisooctyl ester
MolPort-000-690-820
21176-EP2269988A2
21176-EP2270008A1
21176-EP2275413A1
21176-EP2284165A1
21176-EP2284178A2
21176-EP2284179A2
21176-EP2287156A1
21176-EP2292597A1
21176-EP2292617A1
21176-EP2295406A1
21176-EP2295438A1
21176-EP2298731A1
21176-EP2301924A1
21176-EP2301940A1
21176-EP2305219A1
21176-EP2305248A1
21176-EP2305663A1
21176-EP2305672A1
21176-EP2311807A1
21176-EP2311815A1
21176-EP2311824A1
21176-EP2314295A1
21176-EP2371805A1
21176-EP2374780A1
21176-EP2374781A1
21176-EP2374895A1
AB-131/40237186
827-27-0 (mono-hydrochloride salt)
10197-71-4 (hydrochloride salt)
877-24-7 (mono-potassium salt)
29801-94-3 (potassium salt)
15968-01-1 (di-hydrochloride salt)
4409-98-7 (di-potassium salt)
5793-85-1 (mono-calcium salt)
15656-86-7 (mono-barium salt)
33227-10-0 (mono-Ru salt)
4-09-00-03167 (Beilstein Handbook Reference)
Phthalic acid, ACS, 99.5% min. 100g
Phthalic acid, puriss. p.a., >=99.5% (T)
6838-85-3 (mono-lead(2+) salt)
InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12
Microorganism:

Yes

IUPAC namephthalic acid
SMILESC1=CC=C(C(=C1)C(=O)O)C(=O)O
InchiInChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
FormulaC6H4(COOH)2
PubChem ID1017
Molweight166.132
LogP1.29
Atoms18
Bonds18
H-bond Acceptor4
H-bond Donor2
Chemical ClassificationBenzenoids Acids carboxylic acids

mVOC Specific Details

Volatilization
The Henry's Law constant for phthalic acid is estimated as 2X10-11 atm-cu m/mole(SRC) derived from its vapor pressure, 6.36X10-7 mm Hg(1), and water solubility, 6965 mg/L(2). This Henry's Law constant indicates that phthalic acid is expected to be essentially nonvolatile from water surfaces(3). Phthalic acid's Henry's Law constant indicates that volatilization from moist soil surfaces will not occur(SRC). Phthalic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical And Thermodynamic Properties of Pure Chemicals: Data Compilation, Supplement 1 (1991) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 456 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc values were determined for an acidic forest soil (Podzol, 4.85% organic carbon, pH 2.8), an agricultural soil (Alfisol, 1.25% organic carbon, pH 6.7) and a sublimnic soil (sediment from Lake Constance, Germany, 1.58% organic carbon, pH 7.1) as 31, 2 and 2, respectively(1). According to a classification scheme(2), these Koc values suggest that phthalic acid is expected to have very high mobility in soil. Phthalic acid adsorbs strongly to aluminum and iron oxides via a surface ligand exchange reaction(3). Adsorptivity is sensitive to pH; for aluminum oxide the fraction absorbed is >0.8 below pH 6 and falls below 0.1 above pH 7.5(3).
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Ainsworth CC et al; pp 125-44 in Sorption and Degradation of Pesticides in Soil Sci Soc Spec Publ 32 (1993)
Vapor Pressure
PressureReference
6.36X10-7 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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaPseudomonas Putida BP25nablack pepper rootSheoran et al., 2015
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
N/aMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPseudomonas Putida BP25Luria Bertani AgarSolvent extraction with hexane, GC/MSNo
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiLentinula EdodesnaGC/MSNo
FungiSaccharomyces Cerevisiae Y1001n/an/a
N/aMarine Streptomycete (isolate B6007)n/an/a
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo


1-methyl-4-prop-1-en-2-ylcyclohexene

Mass-Spectra

Compound Details

Synonymous names
Monocyclic terpene hydrocarbons
Polydipentene
Polylimonene
Polymerized dipentene
Absolute petitgrain
Cajeputene
Terpodiene
Achilles dipentene
Cajeputen
Dipenten
Dipentene
Dipentene polymer
Inactive limonene
Kautschin
LIMONENE
Methyl-4-isopropenylcyclohexene
XMGQYMWWDOXHJM-UHFFFAOYSA-N
Cinene
Dipanol
Eulimen
Limonen
Limonene polymer
Petitgrain citronnier oil
Unitene
Absolue orange flower decoloree
Absolute orange flowers
alpha-Limonene
beta-Limonene
Ciene
Cinen
Cyclil decene
Flavor orange
Lemon extract
Lemon tincture
Nesol
Orange flavor
Orange flower absolute
Orange oil concentrate
Petitgrain bigarade sur fleurs d'oranger
Absolue orange flower
Acintene DP
Acintene DP dipentene
Citrus limon extract
DL-Limonene
Goldflush II
Lemon oil concentrate
Lemon petitgrain oil
a-limonene
Cedro oil
Citrus sinensis oil
LEMON OIL
Lemon petigrain oil
Neroli oil
Orange flower water absolute
Orange oil
AC1Q2ODZ
Citrus limon oil
Dipentene, crude
Extract of lemon
Oil sweet orange
Orange flower oil
Sweet orange oil
1-Methyl-4-isopropenylcyclohexene
4-Isopropenyl-1-methylcyclohexene
Absolue orange flower from water
Citrus sinensis peel oil
Orange leaf oil
Terpenes and Terpenoids, limonene fraction
d,l-Limonene
Oil of lemon
OIL OF ORANGE
Oils, orange
Orange oil, distilled
AC1L2K5B
AC1Q1J4Q
AC1Q1J4R
Dipentene, mixture of isomers
Lemon oil, distilled
Neroli oil, pommade
Oil of sweet orange
Oils, citrus limonia
Oils, lemon
Sweet orange oil, terpeneless
DL-4-Isopropenyl-1-methylcyclohexene
ESSENCE DE PIN PF
Lemon oil, Guinea
Lemon oil, Italian
NSC844
Orange oil, sweet
Orange sweet oil, expressed
.alpha.-Limonene
4-isopropenyl-1-methyl-cyclohexene
Dipentene 200
Dipentene, tech.
Methyl-4-isopropenyl-1-cyclohexene
Neat oil of sweet orange
C10H16
CHEMBL15799
DIPENTENE 38 PF
Limonene, dl-
Orange peel oil, sweet
Racemic: DL-limonene; dipentene
UN2052
(?)-Limonene
c0626
CCRIS 683
Citrus medica var. limonum oil
CTK5C8417
d-Limonene (Limonene)
L0046
Limonene, L-
Zitronen oel [German]
delta-1,8-Terpodiene
Methyl-4-(1-methylethenyl)cyclohexene
NSC 844
NSC-844
NSC21446
Oils, orange, sweet
Orange oil, distilled, sweet
Orange oil, sweet, expressed
PC 560
RP20299
Zonarez 7085
Zonarez 7115
1-Methyl-p-isopropenyl-1-cyclohexene
1,8-p-Menthadiene
C06078
d-Limonene (JAN)
D00194
HMS3264E05
HSDB 1809
HSDB 1931
HSDB 1934
HSDB 1944
AK176153
BT000140
DTXSID2029612
LS-2278
LS-2880
Mentha-1,8-diene
NSC757069
OR012480
OR111377
OR111378
OR217376
OR339605
OR369142
STK801934
UN 2052
( inverted exclamation markA)-limonene(dipentene)
1-Methyl-4-isopropenyl-1-cyclohexene
1-methyl-4-isopropenylcyclohex-1-ene
4-Isopropenyl-1-methyl-1-cyclohexene
CHEBI:15384
DSSTox_CID_9612
AN-19448
AN-21149
AN-21151
AN-21831
AN-23147
Caswell No. 425A
d(R)-4-Isopropenyl-1-methylcyclohexene
DSSTox_GSID_29612
limonene, (S)-isomer
LS-89490
LS-89491
LS-98217
NSC 21446
NSC-21446
SC-80005
Caswell No. 526
Cyclohexene, 4-Isopropenyl-1-methyl-
DSSTox_RID_78787
MFCD00062992
p-Mentha-1,8-diene
1-Methyl-4-(1-methylethenyl)cyclohexene
AI3-00739
AI3-25390
CCG-214016
LS-180589
LS-181342
NSC-757069
ST51046654
(+-)-Dipentene
(+-)-Linonene
AKOS009031280
DIPENTENE (+-)
EPA Pesticide Chemical Code 040501
EPA Pesticide Chemical Code 040517
EPA Pesticide Chemical Code 079701
J-007186
J-520048
.delta.-1,8-Terpodiene
4-mentha-1,8-diene
Di-p-mentha-1,8-diene
DL-p-mentha-1,8-diene
FEMA No. 2822
FEMA No. 2853
FT-0600409
FT-0605227
(+-)-alpha-Limonene
I14-18195
I14-53978
Mentha-1,8-diene, DL
p-Mentha-1, dl-
p-Mentha-1,8-diene, polymers
4-(1-methylethenyl)-1-methyl-cyclohexene
EN300-21627
NCI60_041856
Tox21_112068
Tox21_201818
Tox21_303409
(+/-)-Limonene
1-methyl-4-(1-methylethenyl)-cyclohexen
1,8(9)-p-Menthadiene
138-86-3
555-08-8
Limonene, (+)-
limonene, (+-)-isomer
7705-14-8
8022-90-0
8050-32-6
9003-73-0
Dipentene, p.a., 95%
MCULE-2462317444
MENTHA-1,8-DIENE (DL)
NCGC00163742-01
NCGC00163742-02
NCGC00163742-03
NCGC00163742-04
NCGC00257291-01
NCGC00259367-01
AB01563249_01
CAS-138-86-3
Cyclohexene, 1-methyl-4-(1-methylethynyl)
Cyclohexene,1-methyl-4-(1-methylethenyl)-
Dipentene [UN2052] [Flammable liquid]
EINECS 205-341-0
EINECS 227-815-6
EINECS 231-732-0
(.+-.)-Dipentene
(.+-.)-Limonene
1-methyl-4-prop-1-en-2-ylcyclohexene
26123-39-7
65996-98-7
68246-90-2
p-Mentha-1,8(9)-diene
Pharmakon1600-00307080
p-Mentha-1,8-diene, dl-
SR-01000872759
1-methyl-4-(1-methylvinyl)cyclohex-1-ene
WLN: L6UTJ A1 DY1 & U1
(+-)-(RS)-limonene
Cyclohexene, 1-methyl-4-(1-methylethenyl)-
Dipentene [UN2052] [Flammable liquid]
MolPort-001-782-985
(.+/-.)-Dipentene
(.+/-.)-Limonene
1-METHYL-4-PROP-1-EN-2-YL-CYCLOHEXENE
Limonene, (+/-)-
Orange oil, terpeneless (Citrus sinensis (L.) Osbeck)
(1)-1-Methyl-4-(1-methylvinyl)cyclohexene
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, homopolymer
Cyclohexene, (.+-.)-
SR-01000872759-1
1-methyl-4-(prop-1-en-2-yl)cyclohexene
ORANGE, OIL, DISTILLED (CITRUS SINENSIS (L.) OSBECK)
( inverted exclamation markA)-1,8-p-menthadiene,( inverted exclamation markA)-limonene
Dipentene, technical, for use as solvent (for the paint industry), mixture of various terpenes
1-Methyl-4-(1-methylethenyl)cyclohexene, (S)-
ORANGE PEEL, SWEET, OIL (CITRUS SINENSIS (L.) OSBECK)
(.+/-.)-.alpha.-Limonene
(+/-)-p-Mentha-1,8-diene
Petitgrain lemon oil (Citrus limon (L.) Burm. f.)
(s)-(-)-4-isopropenyl-1-methyl-1-cyclohexene
1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
p-Mentha-1,8-diene, (+-)-
p-Mentha-1, (.+-.)-
lemon, oil (citrus limon (l.) burm. f.)
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (R)-
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-
4B4F06FC-8293-455D-8FD5-C970CDB001EE
Cyclohexene,3-methyl-6-(1-methylethenyl)-, (3R,6R)-rel-
Dipentene, mixt. of limonene, 56-64%, and terpinolene, 20-25%
p-Mentha-1,8-diene, (.+/-.)-
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (+/-)-
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (.+/-.)-
Microorganism:

Yes

IUPAC name1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESCC1=CCC(CC1)C(=C)C
InchiInChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3
FormulaC10H16
PubChem ID22311
Molweight136.238
LogP3.22
Atoms26
Bonds26
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationTerpenes Alkenes

mVOC Specific Details

Volatilization
Turpentine typically contains alpha-pinene (59%), beta-pinene (24%) and other isomeric terpenes(1). The Henry's Law constant for alpha- and beta-pinene have been measured as 0.134 and 0.0679 atm-cu m/mole respectively at 25 deg C(2). These Henry's Law constants indicate that alpha- and beta-pinene are expected to volatilize rapidly from water surfaces(3). Based on these Henry's Law constants, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.6 days(SRC). alpha- and beta-Pinene's Henry's Law constants indicate that volatilization from moist soil surfaces may occur(SRC). alpha- and beta-Pinene are expected to volatilize from dry soil surfaces(SRC) based upon respective vapor pressures of 4.75 and 2.93 mm Hg at 25 deg C(1).
Literature: (1) USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010; Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf (2) Copolovici LO, Niinemets U; Chemosphere 61: 1390-400 (2005) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature: #The Henry's Law constant for limonene is estimated as 0.032 atm-cu m/mole(SRC) derived from its vapor pressure, 1.55 mm Hg(1), and water solubility, 7.57 mg/L(2). This Henry's Law constant indicates that limonene is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5 days(SRC). Limonene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of limonene from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Boublik T et al; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci Publ (1984) (2) Miller DJ, Hawthorne SB; J Chem Eng Data 44: 315-8 (2000) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature: #The Henry's Law constant for d-limonene is reported as 0.0281 atm-cu m/mole(1). This Henry's Law constant indicates that d-limonene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.6 days(SRC). d-Limonene's reported Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of d-limonene from dry soil surfaces may exist based upon a vapor pressure of 1.98 mm Hg(3).
Literature: (1) Copolovici LO, Niinemets U Chemosphere 61: 1390-400 (2005) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)
Solubility
In water, 0.65 to 2.1 mg/L at 25 deg C /primary pinene constituents of turpentine oil/
Literature: USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010. Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf
Literature: #Insol in water
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1822
Literature: #Soluble in 5 volumes alcohol; miscible with benzene, chloroform, ether, carbon disulfide, petroleum ether and oils.
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1822
Literature: #SLIGHTLY SOL IN WATER; SOL IN 3 VOL ALCOHOL; MISCIBLE WITH CARBON DISULFIDE, GLACIAL ACETIC ACID
Literature: The Merck Index. 9th ed. Rahway, New Jersey: Merck & Co., Inc., 1976., p. 883
Literature: #In water, 7.57 mg/L at 25 deg C
Literature: Miller DJ, Hawthorne SB; J Chem Eng Data 44: 315-8 (2000)
Literature: #Miscible with alcohol
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1021
Literature: #Miscible with alcohol, ether.
Literature: Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V4: 2827
Literature: #Slightly soluble in water
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1262
Literature: #Soluble in 2 vol 90% alcohol, 1 volume glacial acetic acid; miscible with absolute alcohol, carbon disulfide
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1262
Literature: #In water, 13.8 mg/L at 25 deg C
Literature: Massaldi HA, King CJ; J Chem Eng Data 18: 393-7 (1973)
Literature: #Miscible with ethanol and ether; soluble in carbon tetrachloride
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-338
Literature: #Miscible with fixed oils; slightly soluble in glycerin; insoluble in propylene glycol
Literature: Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V4: 2741
Soil Adsorption
Turpentine typically contains alpha-pinene (59%), beta-pinene (24%) and other isomeric terpenes(1). Using a structure estimation method based on molecular connectivity indices(2), the Koc of alpha- and beta-pinene can be estimated to be 1000(SRC). According to a classification scheme(3), this estimated Koc value suggests that alpha- and beta-pinene are expected to have low mobility in soil.
Literature: (1) USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010. Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Dec 27, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Literature: #Using a structure estimation method based on molecular connectivity indices(1), the Koc for limonene can be estimated to be 1,100(SRC). According to a classification scheme(2), this estimated Koc value suggests that limonene is expected to have low mobility in soil(SRC).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Apr 24, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #Using a structure estimation method based on molecular connectivity indices(1), the Koc of d-limonene can be estimated to be 1120(SRC). According to a classification scheme(2), this estimated Koc value suggests that d-limonene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Apr 24, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.25 to 0.67 kPa at 20 deg C (1.9 to 5 mm Hg)CDC; International Chemical Safety Cards (ICSC) 2012. Turpentine, ICSC 1063. Atlanta, GA: Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health (NIOSH). Ed Info Div. Available from, as of Dec 26, 2014: http://www.cdc.gov/niosh/ipcs/icstart.html
1.55 mm Hg at 25 deg C /extrapolated/Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
1.98 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston,TX: Gulf Pub Co (1994)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTrichoderma Atroviriden/aCrutcher et al., 2013
FungiTrichoderma Reesein/aCrutcher et al., 2013
FungiTrichoderma Virensn/aCrutcher et al., 2013
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiPenicillium SpinulosumHedlund et al 1995
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
BacteriaPseudomonas Brassicacearum USB2104reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
BacteriaAMI 386nabreathing zone of a waste collection workerWilkins, 1996
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCalothrix Sp.n/aHoeckelmann et al., 2004
BacteriaCalothrix Spp.n/aHoeckelmann and Juettner, 2004
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaPlectonema Notatumn/aHoeckelmann et al., 2004
BacteriaPlectonema Sp.n/aHoeckelmann et al., 2004
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStreptomyces Citreusn/aSchulz and Dickschat, 2007
BacteriaTolypothrix Distortan/aHoeckelmann et al., 2004
FungiAmanita OvoideaFranceBreheret et al. 1997
FungiCantharellus CibariusFranceBreheret et al. 1997
FungiClitocybe OdoraFranceBreheret et al. 1997
FungiCortinarius CinnamomeusFranceBreheret et al. 1997
FungiCystoderma AmianthinumFranceBreheret et al. 1997
FungiCystoderma CarchariasFranceBreheret et al. 1997
FungiEmericella Nidulanscompost Fischer et al. 2039
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiMycena PuraFranceBreheret et al. 1997
FungiMycena RoseaFranceBreheret et al. 1997
FungiPenicillium Brevicompactumcompost Fischer et al. 2039
FungiPenicillium Clavigerumcompost Fischer et al. 2039
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPenicillium Crustosumcompost Fischer et al. 2039
FungiPenicillium Glabrumcompost Fischer et al. 2039
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichoderma VirideHung et al., 2013
FungiTricholoma CaligatumFranceBreheret et al. 1997
FungiTricholoma SulfureumFranceBreheret et al. 1997
FungiTuber BrumaleFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Magnatumn/aItalian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiPenicillium SpinulosumGC-MSno
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo
FungiLentinula EdodesnaGC/MSNo
BacteriaAMI 386Nutrient agar CM3 + 50mg/l actidioneGC/MS
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCalothrix Sp.n/an/a
BacteriaCalothrix Spp.n/an/a
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaPhormidium Sp.n/an/a
BacteriaPlectonema Notatumn/an/a
BacteriaPlectonema Sp.n/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaRivularia Sp.n/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaStaphylococcus Sciuri876 liquid mediumSPME-GC/MS
BacteriaStreptomyces Citreusn/an/a
BacteriaTolypothrix Distortan/an/a
FungiAmanita Ovoideaforest soilsolvent extraction, headspace, GCMSno
FungiCantharellus Cibariusforest soilsolvent extraction, headspace, GCMSno
FungiClitocybe Odoraforest soilsolvent extraction, headspace, GCMSno
FungiCortinarius Cinnamomeusforest soilsolvent extraction, headspace, GCMSno
FungiCystoderma Amianthinumforest soilsolvent extraction, headspace, GCMSno
FungiCystoderma Carchariasforest soilsolvent extraction, headspace, GCMSno
FungiEmericella Nidulansyest extract sucroseTenax/GC-MSno
FungiFomitopsis PinicolanaGC/MSNo
FungiMycena Puraforest soilsolvent extraction, headspace, GCMSno
FungiMycena Roseaforest soilsolvent extraction, headspace, GCMSno
FungiPenicillium Brevicompactumyest extract sucroseTenax/GC-MSno
FungiPenicillium Clavigerumyest extract sucroseTenax/GC-MSno
FungiPenicillium Commune PittDG18GC/MS
FungiPenicillium Crustosumyest extract sucroseTenax/GC-MSno
FungiPenicillium Glabrumyest extract sucroseTenax/GC-MSno
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiSpongiporus LeucomallellusnaGC/MSNo
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTricholoma Caligatumforest soilsolvent extraction, headspace, GCMSno
FungiTricholoma Sulfureumforest soilsolvent extraction, headspace, GCMSno
FungiTuber Brumalemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


(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
Microorganism:

Yes

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


Octadec-9-enoic Acid

Compound Details

Synonymous names
Oleic Acid_GurudeebanSatyavani
ZQPPMHVWECSIRJ-UHFFFAOYSA-N
odorless
Mangrove
OKIC ACID
Red oil
AC1L1AFE
9 Octadecenoic Acid
9-octadecenoic acid
Octadec-9-enoic acid
KSC491S8B
CTK1A2001
CTK3J1980
CTK3J1970
ELAIDIC ACID, REAG.
ACMC-2099gj
ACMC-2099gi
DTXSID7048118
LP069445
ANW-16528
ANW-16529
NCIMech_000314
NCIOpen2_008144
AKOS030228306
Z966690994
OLEIC ACID, VEGETABLE ORIGIN, NF AND EP GRADE
NCI60_042203
MCULE-9547538729
2027-47-6
Microorganism:

Yes

IUPAC nameoctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O
InchiInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)
FormulaC18H34O2
PubChem ID965
Molweight282.468
LogP6.78
Atoms54
Bonds53
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids alkenes

mVOC Specific Details

Boiling Point
DegreeReference
286 deg C at 100 mm HgO'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 1176
Volatilization
A pKa of 5.02(1) indicates oleic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). Oleic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 5.46X10-7 mm Hg(3).
Literature: (1) Riddick JA et al; Organic Solvents 4th ed; NY: Wiley p. 379 (1986) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of undissociated oleic acid is estimated as 340,000(SRC), using a log Kow of 7.64(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that oleic acid is expected to be immobile in soil. The pKa of oleic acid is 5.02(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Riddick JA et al; Organic Solvents 4th ed; NY: Wiley p. 379 (1986) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
5.46X10-7 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.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiLentinula EdodesnaGC/MSNo


2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-icosamethyl-1,3,5,7,9,11,13,15,17,19-decaoxa-2,4,6,8,10,12,14,16,18,20-decasilacycloicosane

Compound Details

Synonymous names
Eicosamethyl-cyclodecasiloxane
CDNNKGWZSNSADW-UHFFFAOYSA-N
Cyclodecasiloxane, eicosamethyl-
AC1LASOQ
YDP9OL0I11
UNII-YDP9OL0I11
CTK4D9600
DTXSID9066411
SCHEMBL1087120
AKOS028111524
18772-36-6
2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-icosamethyl-1,3,5,7,9,11,13,15,17,19-decaoxa-2,4,6,8,10,12,14,16,18,20-decasilacycloicosane
2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-Icosamethylcyclodecasiloxane
2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-Icosamethylcyclodecasiloxane #
Cyclodecasiloxane,2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-eicosamethyl-
IUPAC name2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-icosamethyl-1,3,5,7,9,11,13,15,17,19-decaoxa-2,4,6,8,10,12,14,16,18,20-decasilacycloicosane
SMILESC[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C
InchiInChI=1S/C20H60O10Si10/c1-31(2)21-32(3,4)23-34(7,8)25-36(11,12)27-38(15,16)29-40(19,20)30-39(17,18)28-37(13,14)26-35(9,10)24-33(5,6)22-31/h1-20H3
FormulaC20H60O10Si10
PubChem ID519601
Molweight741.54
LogP1.92
Atoms100
Bonds100
H-bond Acceptor10
H-bond Donor0
Chemical Classificationorganosilicon compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiLentinula EdodesnaGC/MSNo


Octadecyl Octadecanoate

Mass-Spectra

Compound Details

Synonymous names
octadecanyl octadecanoate
STEARYLSTEARATE
Octadecyl Octadecanoate
NKBWPOSQERPBFI-UHFFFAOYSA-N
Octadecyl stearate
STEARYL STEARATE
Liponate SS
1-Octadecyl octadecanoate
Cyclochem SS
Ritachol SS
Stearyl stearate, analytical standard
Stearic acid stearyl ester
AC1L2AJK
Octadecanoyic acid, octadecyl ester
Octadecanoic acid, octadecyl ester
Lexol SS
5WX2EGD0DK
Stearic acid, octadecyl ester
UNII-5WX2EGD0DK
Stearic acid, stearyl ester
Hetester 412
UNII-D072FFP9GU component NKBWPOSQERPBFI-UHFFFAOYSA-N
SCHEMBL42773
Stearyl stearate, ~99%
CTK1A2870
Emalex CC-18
Loxiol G 30
UNII-9T97Q8P3CK component NKBWPOSQERPBFI-UHFFFAOYSA-N
DTXSID5062639
UNII-58B69Q84JO component NKBWPOSQERPBFI-UHFFFAOYSA-N
LP083524
AN-20153
ACM2778963
MFCD00056225
LMFA07010054
C-44027
ZINC59657416
FE 78-18
DB-047278
ST50410927
J-016884
AKOS024438267
FT-0634483
I14-62637
MCULE-2765770301
8039-01-8
2778-96-3
EINECS 220-476-5
Stearyl stearate, >=98.0% (GC)
O(2)O notEaE(R) degrees Eo yen
69899-62-3
133976-56-4
MolPort-003-918-236
WE(18:0/18:0)
Microorganism:

Yes

IUPAC nameoctadecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InchiInChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
FormulaC36H72O2
PubChem ID17720
Molweight536.97
LogP14.84
Atoms110
Bonds109
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiLentinula EdodesnaGC/MSNo


Propyl (Z)-octadec-9-enoate

Mass-Spectra

Compound Details

Synonymous names
BVWMJLIIGRDFEI-QXMHVHEDSA-N
Propyl oleate
Propyl 9-octadecenoate
OLEIC ACID PROPYL ESTER
AC1NS8N0
Oleic acid, propyl ester
SCHEMBL161987
NSC50932
Emery@ 2302
Emery 2302
LP067581
cis-9-Octadecenoic acid, propyl ester
NSC-50932
NSC 50932
ZINC85533040
Emery oleic acid ester 2302
DB-040993
AI3-26171
(Z)-9-Octadecenoic acid propyl ester
propyl (Z)-octadec-9-enoate
J-002603
Oleic acid, propyl ester, hydrogen sulfate, sodium salt
propyl (9Z)-octadec-9-enoate
405963E218
Oleic acid, propyl ester (8CI)
111-59-1
UNII-405963E218
9-Octadecenoic acid(9Z)-, propyl ester
EINECS 203-885-3
9-Octadecenoic acid (Z)-, propyl ester
68412-05-5
9-Octadecenoic acid (9Z)-, propyl ester
9-Octadecenoic acid, (Z)-, propyl ester
9-Octadecenoic acid (9Z)-, propyl ester, sulfated, sodium salt
Microorganism:

Yes

IUPAC namepropyl (Z)-octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC
InchiInChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11-
FormulaC21H40O2
PubChem ID5356106
Molweight324.549
LogP7.81
Atoms63
Bonds62
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiLentinula EdodesnaGC/MSNo


4-hydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Hydroxybenzenecarboxylic acid
parahydroxybenzoic acid
acidop-idrossibenzoico
Hydroxybenzoic acid
4-Hydroxybenzenecarboxylic acid
FJKROLUGYXJWQN-UHFFFAOYSA-N
4-Hydroxybenzoesaeure
4-Hydroxybenzoicacid
p-carboxyphenol
p-Oxybenzoesaure
p-Salicylicacid
para-Hydroxybenzoic acid
Acetysalicyclic acid impurity A
Acido p-idrossibenzoico
PHBA
Kyselina 4-hydroxybenzoova
p-Hydroxybenzoic acid
p-Salicylate
Paraben-acid
PHB
4-Carboxyphenol
p-hydroxy-Benzoate
para-salicylic acid
3pcc
3pch
4-Hydroxy-benzoesaeure
4-HYDROXYBENZOIC ACID
4-hydroxylbenzoic acid
benzoicacid,4-hydroxy
HYDROXYBENZOIC ACID, PARA
p-Salicyclic Acid
p-Salicylic acid
Para Hydroxy Benzoic Acid
4-hydroxy-benzoicaci
4-hyroxybenzoic acid
p-HBA
4-hydroxy-benzoate
p-hydroxy benzoic acid
p-hydroxy-Benzoic acid
AC1Q73EU
4-HBA
4-hydroxy benzoic acid
4-hydroxy-benzoic acid
4-Hydroxybenzoate, III
4-hydroxybenzoi c acid
4-hydroxyl benzoic acid
benzoicacid,4-hydroxy-
SCHEMBL4110
AC1L18K3
AC1Q1H26
Acido p-idrossibenzoico [Italian]
KSC173K8H
p-Oxybenzoesaure [German]
phenol derivative, 8
ACMC-209sel
Benzoic acid, p-hydroxy
LR-68
NSC4961
PubChem16819
BDBM26194
HMDB00500
JG8Z55Y12H
Kyselina 4-hydroxybenzoova [Czech]
WLN: QVR DQ
AC-008
AM87513
Benzoic acid, 4-hydroxy
BIDD:ER0706
CHEMBL441343
DB04242
NE10208
RP20404
bmse000092
bmse000583
C00156
CCRIS 8812
HSDB 7233
UNII-JG8Z55Y12H
ZINC332752
4-Hydroxybenzoic acid, pharmaceutical secondary standard; traceable to USP
AK106263
BBL011981
BC228180
Benzoic acid, p-hydroxy-
CS-D1180
DNC008509
DTXSID3026647
NSC 4961
NSC-4961
OR034017
OR182934
OR383012
SBB040549
STL138745
UNII-I3P9R8317T component FJKROLUGYXJWQN-UHFFFAOYSA-N
CHEBI:30763
DSSTox_CID_6647
4CN-0919
AB1002080
AJ-19561
AN-16204
ANW-41083
Benzoic acid, 4-hydroxy-
DSSTox_GSID_26647
KB-39154
LS-37525
SC-16333
ST2411467
TRA0058557
BB_NC-2308
DSSTox_RID_78173
MFCD00002547
4-Hydroxybenzoic acid, certified reference material, TraceCERT(R)
AI3-01003
RTR-007731
ST50210584
AKOS000119033
I04-1478
I14-7358
J-660066
Salicylic acid Related Compound A, United States Pharmacopeia (USP) Reference Standard
W-100004
FT-0618695
99-96-7
4-Hydroxybenzoic acid, >=99%, FG
Tox21_202342
Tox21_303301
F2191-0237
Z1259273385
CAS-99-96-7
4-Hydroxybenzoic acid, ReagentPlus(R), >=99%
MCULE-1367764897
NCGC00166040-01
NCGC00166040-02
NCGC00257058-01
NCGC00259891-01
4-Hydroxybenzoic acid, ReagentPlus(R), 99%
EINECS 202-804-9
4-Hydroxybenzoic acid, 98% 250g
4-Hydroxybenzoic acid, Vetec(TM) reagent grade, 99%
MolPort-000-871-606
44643-EP2281819A1
44643-EP2292619A1
44643-EP2298735A1
44643-EP2305659A1
44643-EP2311809A1
44643-EP2311818A1
AE-848/32195059
114-63-6 (mono-hydrochloride salt)
194587-EP2371808A1
BENZOIC-CARBOXY-13C ACID, 4-HYDROXY- (9CI)
16782-08-4 (mono-potassium salt)
4-Hydroxybenzoic acid, puriss., >=99.0% (T)
46DD083D-BFD3-4CE1-B2D9-6C6D5FEFD3D9
InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10
Microorganism:

Yes

IUPAC name4-hydroxybenzoic acid
SMILESC1=CC(=CC=C1C(=O)O)O
InchiInChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
FormulaC7H6O3
PubChem ID135
Molweight138.122
LogP1.33
Atoms16
Bonds16
H-bond Acceptor3
H-bond Donor2
Chemical Classificationcarboxylic acids benzenoids alcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 4-hydroxybenzoic acid is estimated as 7.2X10-12 atm-cu m/mole(SRC) derived from its extrapolated vapor pressure, 1.9X10-7 mm Hg(1), and water solubility, 5000 mg/L(2). This Henry's Law constant indicates that 4-hydroxybenzoic acid is expected to be essentially nonvolatile from water surfaces(3). 4-Hydroxybenzoic acid's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). In addition, 4-hydroxybenzoic acid's pKa value of 4.54(4) indicates that it will exist almost entirely as an anion at pH values of 5 to 9 and therefore volatilization from water and moist soil surfaces is not expected to be an important fate process(SRC). 4-Hydroxybenzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Jones AH; J Chem Eng Data 5:196-200 (1960) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 377 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970)
Soil Adsorption
Koc values of 142, 20, and 14 were measured according to a modified version of OECD guideline 106 for 4-hydroxybenzoic acid in a podzol (pH=2.8, C organic=4.85%, sand:silt:clay=89.2:8.2:2.6%), alfisol (pH=6.7, C organic=1.25%, sand:silt:clay=69.7:14.4:15.9%), and a sediment (pH=7.1, C organic=1.58%, sand:silt:clay=5.5:58.8:35.7%), respectively(1). According to a classification scheme(2), these Koc values suggest that 4-hydroxybenzoic acid is expected to have high to very high mobility in soil. The pKa of 4-hydroxybenzoic acid is 4.54(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(4).
Literature: (1) Vonoepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.9X10-7 mm Hg at 25 deg C /Extrapolated/Jones AH; J Chem Eng Data 5: 196-200 (1960)
MS-Links
MS-MS Spectrum 4118 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4115 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4111 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 181719
MS-MS Spectrum 4114 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201353
MS-MS Spectrum 4117 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201351
MS-MS Spectrum 181720
MS-MS Spectrum 718 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4122 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 201352
MS-MS Spectrum 4112 - EI-B (HITACHI M-60) Positive
MS-MS Spectrum 717 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4116 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 179393
MS-MS Spectrum 716 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4124 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 4113 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 179392
MS-MS Spectrum 181721
MS-MS Spectrum 4123 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 179391
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
FungiCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiGanoderma Lucidumnanortheast PortugalHeleno et al., 2012
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiCoprinus ComatusnaLC-MS/MSYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiGanoderma Lucidumsolid MMN culture medium, liquid MMN culture medium, PDA culture mediumHPLC-DAD-MSYes
FungiInonotus ObliquusnaHPLCYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
FungiSparassis CrispanaHPLCYes


3,4-dihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
protocatechuate
Protacatechuic Acid
protocatechuic acid
Protocatechuic acid polymer
Protocatechuic acid, primary pharmaceutical reference standard
Protocatehuic acid
YQUVCSBJEUQKSH-UHFFFAOYSA-N
beta-Resorcylate
b-Resorcylate
Oxidative polymer of protocatechuic acid
1ykp
4fht
AC1Q5TRL
Pyrocatechol-4-carboxylic Acid
3,4-Dihydroxybenzoicacid
Catechol-4-carboxylic Acid
3,4-dihydroxybenzoes
3,4-DIACETOXY-BENZOICACID
3,4-DIHYDROXYBENZOIC ACID
4,5-Dihydroxybenzoic acid
AC1L18F1
AC1Q732Z
KSC486M3D
ACMC-209scu
CHEMBL37537
cid_72
CP0105
SCHEMBL39435
36R5QJ8L4B
CTK3I6631
HMDB01856
N2466
ZINC13246
3,4-Dihydroxybenzoic acid, analytical standard
ACT07872
DB03946
NSC16631
Protocatechuic acid (M1)
Protocatechuic acid, United States Pharmacopeia (USP) Reference Standard
RP21802
3, 4-Dihydroxybenzoic acid
3,4-Dihydroxy Benzoic Acid
3,4-dihydroxy-benzoic acid
3,4-Dihydroxybenzoate, VIII
bmse000328
C00230
CCRIS 6291
HMS2270A17
KUC104409N
UNII-36R5QJ8L4B
4-Carboxy-1,2-dihydroxybenzene
AC-9617
BBL012232
BT000176
CS-6092
DTXSID4021212
HY-N0294
LS-7685
OR021858
OR382759
SBB061371
STL163570
CHEBI:36062
D-3487
DSSTox_CID_1212
M-3133
3,4-dihydroxybenzoic acid (protocatechuic acid)
AB0008267
AB1002236
AJ-08357
AK-47644
ANW-41020
BR-47644
DSSTox_GSID_21212
KB-28323
NSC 16631
NSC-16631
SC-46684
ST2417248
TRA0078616
ACN-S002778
BB_NC-2256
BDBM50100861
DSSTox_RID_76012
MFCD00002509
AM20060767
CCG-207950
DB-021903
KB-234038
RTR-032902
ST50824448
TR-032902
AKOS000119632
I01-2896
BRN 1448841
FT-0600028
KSC-10-128
MLS000737807
SMR000528167
99-50-3
Benzoic acid, 3,4-dihydroxy-
Tox21_200167
CAS-99-50-3
MCULE-8964889860
NCGC00246757-01
NCGC00246757-02
NCGC00257721-01
EINECS 202-760-0
MolPort-000-881-444
3,4-Dihydroxybenzoic acid, 97% 25g
AE-562/40524392
Benzoic acid, 3,4-dihydroxy- (9CI)
3,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%
3,4-Dihydroxybenzoic acid, >=97.0% (T)
976C8CCE-B25D-4E0A-9A6F-3CEEA7A6964F
InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11
Microorganism:

Yes

IUPAC name3,4-dihydroxybenzoic acid
SMILESC1=CC(=C(C=C1C(=O)O)O)O
InchiInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
FormulaC7H6O4
PubChem ID72
Molweight154.121
LogP1.02
Atoms17
Bonds17
H-bond Acceptor4
H-bond Donor3
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus Bisporus (brown)nanortheast PortugalReis et al., 2012
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiLentinus EdodesnaKoreaKim et al., 2008
FungiMeripilus Giganteusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPanus Tigrinusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiCoprinus ComatusnaLC-MS/MSYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiCoriolus VersicolornaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma ApplanatumnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiLaetiporus SulphureusnaHPLCYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiLentinus EdodesnaHPLCYes
FungiMeripilus GiganteusnaHPLCYes
FungiPanus TigrinusnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
FungiSparassis CrispanaHPLCYes


2-bromo-6-ethylnaphthalene

Compound Details

Synonymous names
QMIKILLYMUGDDP-UHFFFAOYSA-N
AC1LD6SD
2-Bromo-6-ethylnaphthalene
SCHEMBL12303960
ZINC137258877
Microorganism:

Yes

IUPAC name2-bromo-6-ethylnaphthalene
SMILESCCC1=CC2=C(C=C1)C=C(C=C2)Br
InchiInChI=1S/C12H11Br/c1-2-9-3-4-11-8-12(13)6-5-10(11)7-9/h3-8H,2H2,1H3
FormulaC12H11Br
PubChem ID613052
Molweight235.124
LogP4.69
Atoms24
Bonds25
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds benzenoids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiLentinula EdodesnaGC/MSNo


1-(6-methylheptan-2-yl)-4-(4-methylpentyl)cyclohexane

Compound Details

Synonymous names
OGABIDLNGVAJFL-UHFFFAOYSA-N
AC1L26A7
CTK5A4488
LP020834
AKOS030613692
2-methyl-6-[4- cyclohexyl]heptane
56009-20-2
1-(1,5-Dimethylhexyl)-4-(4-methylpentyl)cyclohexane
1-(1,5-Dimethylhexyl)-4-(4-methylpentyl)cyclohexane #
1-(6-methylheptan-2-yl)-4-(4-methylpentyl)cyclohexane
Cyclohexane,1-(1,5-dimethylhexyl)-4-(4-methylpentyl)-
Cyclohexane, 1-(1,5-dimethylhexyl)-4-(4-methylpentyl)-
Microorganism:

Yes

IUPAC name1-(6-methylheptan-2-yl)-4-(4-methylpentyl)cyclohexane
SMILESCC(C)CCCC1CCC(CC1)C(C)CCCC(C)C
InchiInChI=1S/C20H40/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h16-20H,6-15H2,1-5H3
FormulaC20H40
PubChem ID41687
Molweight280.54
LogP8.1
Atoms60
Bonds60
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiLentinula EdodesnaGC/MSNo