Results for:
Species: Pleurotus sajor-caju

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


Octadecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Heptadecanecarboxylic acid
octadecanoicacid
Octadecansaeure
Oktadekansaeure
Stearinsaeure
Stearophanate
1-Heptadecanecarboxylate
acide octadecanoique
Industrene
Jinhwagwangsu Bubble
Prodhygine
Stearicacid
Acidum stearinicul
Dermarone
Hystrene
Jinhwagwangsu Hair
Octadecanoic acid
Promulsin
QIQXTHQIDYTFRH-UHFFFAOYSA-N
Stearate
Stearophanic acid
acide stearique
Cetylacetic acid
n-Octadecanoate
octadecoic acid
Stearex
Tsubaki
Vanicol
1-Heptadecanecarboxylic acid
Lunac
Pearl stearic
Proviscol wax
Stearex Beads
Stearic acid_ravikumar
Barolub FTA
Edenor FHTI
Flexichem B
Industrene R
N-octadecanoic acidd
STE
stearic acid
Steric acid
Glycon DP
Glycon TP
Humko Industrene R
Isostearic acid EX
n-Octadecanoic acid
n-Octadecylic acid
Stearic Acid Cherry
Stearic Acid Triple-Pressed
Triple Pressed Stearic Acid
1hmr
1hmt
4fnn
Kiri stearic acid
Lunac YA
Obeo Baby Bubble
Vis-Plus
Stearic Acid & Glycerin
Stearic acid, analytical standard
17FA
3v2p
SCHEMBL659
Stearic Acid NF Powder
AC1Q2W3T
Hystrene 80
4ELV7Z65AP
ACMC-1AR8K
Bonderlube 235
Edenor C18
Groco 55L
Stearic acid, pure
Sunfat 18S
Tegostearic 254
Tegostearic 255
Tegostearic 272
WO 2
875D
AC1L1K05
AC1Q2W39
E570
Edenor ST 1
Emersol 153NF
Groco 54
Groco 55
Groco 58
Groco 59
GTPL3377
Haimaric MKH(R)
Hystrene 9718NFFG
I727
KSC269I2T
Lunac 30
Nonsoul SK 1
Stearic acid, CP
Stearic Acid, High Purity
CHEMBL46403
Emersol 120
Emersol 132
Emersol 150
Emersol 153
Emersol 871
Emersol 875
Emery 875D
Formula 300
Hystrene 9718NF
Industrene 4518
Industrene 5016
Industrene 5016K
Industrene 8718
Industrene 9018
Pristerene 4900
Pristerene 4904
Pristerene 4963
Pristerene 9429
Pristerene 9559
Selosol 920
UNII-4ELV7Z65AP
CTK1G9429
Edenor ST 20
Emery 871
HMDB00827
Hydrofol 1895
Hydrofol Acid 150
Hystrene 4516
Hystrene 5016
Hystrene 7018
Hystrene 9718
Hystrene S 97
Hystrene S-97
Hystrene T 70
Hystrene T-70
Kortacid 1895
Lunac S 90KC
Prisorine 3501
Prisorine 3502
Prisorine 3508
Radiacid 0427
S0163
Serfax MT 90
Stearic Acid - Triple Pressed
Stearic Acid (Fragrance Grade)
Stearic acid, puriss.
Century 1210
Century 1220
Century 1224
Century 1230
Century 1240
Dar-chem 14
DB03193
Emersol 6349
Glycon S-70
Glycon S-80
Glycon S-90
Loxiol G 20
Lunac S 20
Lunac S 30
Lunac S 40
Lunac S 50
Lunac S 90
Lunac S 98
NAA 173
NE10227
Neo-Fat 18
NSC25956
Octadecanoic acid (9CI)
PD 185
Prifac 2918
RL04156
SA 200
Stearic Acid 110
Stearic Acid 120
Stearic Acid 420
Stearic Acid High Purity 90%
Stearic acid, >=98%
Unimac 5680
Unister NAA 180
VLZ 200
bmse000485
C-Lube 10
C01530
C18:0
CCRIS 2305
D00119
G 270
HSDB 2000
Hydrofol acid 1655
Hydrofol acid 1855
Hydrofol Acid 1895
Industrene 7018 FG
S 300
Stearic Acid - High Purity
Stearic Acid (Powder/Beads/Flakes)
Stearic acid (TN)
WLN: QV17
AK109520
BBL012224
BC207369
DTXSID8021642
Edenor HT-JG 60
FA 1655
Hystrene 7018 FG
Kam 1000
Kam 2000
Kam 3000
LP093764
LS-1388
SBB060276
ST023799
Stearic acid [USAN:JAN]
Stearic acid, European Pharmacopoeia (EP) Reference Standard
STL163565
T16-55F
A 1760
AFCO-Chem B 65
CHEBI:28842
DSSTox_CID_1642
Stearic acid (8CI)
Stearic acid [JAN:NF]
Stearic Acid 153 NF
Stearic Acid, pharmaceutical secondary standard; traceable to USP and PhEur
ZINC4978673
AB1002380
AN-23575
ANW-13575
Caswell No. 801D
DSSTox_GSID_21642
F 3 (lubricant)
LS-85169
Neo-Fat 18-S
NSC 25956
NSC-25956
SC-81164
ST2419874
Stearic Acid High Purity 90% V
Stearic acid, certified reference material, TraceCERT(R)
Stearic acid, United States Pharmacopeia (USP) Reference Standard
(1-14c)octadecanoic acid
Adeka Fatty Acid SA 910
BB_NC-2187
BDBM50240485
DSSTox_RID_76256
HY-Phi 1199
HY-Phi 1205
HY-Phi 1303
HY-Phi 1401
Hystrene 9718 NF FG
LMFA01010018
MFCD00002752
Stearic Acid - 65%
Stearic Acid - 70%
UNII-X33R8U0062 component QIQXTHQIDYTFRH-UHFFFAOYSA-N
AI3-00909
NSC 261168
RTR-021907
Stearic Acid Flake 132 NF Flake
TR-021907
AKOS005716958
EPA Pesticide Chemical Code 079082
Nonsoul SN 1 (*Sodium salt*)
Stearic acid, reagent grade, 95%
BRN 0608585
Edenor C 18/98
FEMA No. 3035
FT-0689088
Melting Point Standard 69-71C, analytical standard
Neo-Fat 18-53
Neo-Fat 18-54
Neo-Fat 18-55
Neo-Fat 18-59
Neo-Fat 18-61
Stearic acid (JP15/NF)
Stearic acid (JP17/NF)
STEARIC ACID, U.S.P.
WO 2 (fatty acid)
57-11-4
I04-10522
Z955123678
Agar Agar Type K-100 NF
Emersol 110 (Salt/Mix)
Fatty acids, C16-20
Hydrofol Acid 150 (VAN)
Stearic Acid 400 (Rubber Grade)
Tox21_111154
Tox21_201887
Tox21_300562
C18:0 (Lipid numbers)
CH3-[CH2]16-COOH
Emery 400 (Salt/Mix)
F0001-1489
400JB9103-88
CAS-57-11-4
S 300 (fatty acid)
SA 400 (fatty acid)
SNA-2000 (*Sodium salt*)
8013-28-3
8023-06-1
8037-40-9
8037-83-0
8039-51-8
8039-52-9
8039-53-0
8039-54-1
MCULE-5127577640
NCGC00091596-01
NCGC00091596-02
NCGC00091596-03
NCGC00091596-04
NCGC00091596-05
NCGC00254456-01
NCGC00259436-01
EINECS 200-313-4
EINECS 250-178-0
EINECS 273-087-8
Stearic acid, >=95%, FCC, FG
Stearic acid, technical, 90% 1kg
39390-61-9
57485-56-0
58392-66-8
68937-76-8
82497-27-6
Stearic acid 50, tested according to Ph.Eur.
Stearic acid, SAJ special grade, >=95.0%
SR-01000944717
Stearic acid, SAJ first grade, >=90.0%
Stearic acid, Vetec(TM) reagent grade, 94%
Tox21_111154_1
Vegetable Stearic Acid 7036 FG, Kosher, NF
126539-56-8
134503-33-6
135152-99-7
197923-10-7
294203-07-9
294203-15-9
609343-71-7
MolPort-002-317-291
1245726-94-6
S 30C S 30C (fatty acid)
Stearic acid, SAJ first grade, >=90.0%, powder
SR-01000944717-1
Stearic acid, Grade I, >=98.5% (capillary GC)
Stearic acid, puriss., >=98.5% (GC)
4-02-00-01206 (Beilstein Handbook Reference)
CD7993EA-AD14-452A-A907-33376CC98790
InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20
Microorganism:

Yes

IUPAC nameoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
FormulaCH3(CH2)16COOH
PubChem ID5281
Molweight284.484
LogP7.15
Atoms56
Bonds55
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
An estimated pKa of 4.7(1) indicates stearic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Stearic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 4.3X10-8 mm Hg at 25 deg C(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 5, 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 and Thermodynamic Properties of Pure Chemicals: Data Domination. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub. Corp 4 Vol (1989)
Soil Adsorption
The Koc of undissociated stearic acid is estimated as 710,000(SRC), using a log Kow of 8.23(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated stearic acid is expected to be immobile in soil. The estimated pKa of stearic acid is 4.75(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). However, the adsorption of stearate, the anion of stearic acid, was determined using relatively nonpolar marine sediment sand surfaces: anoxic clastic mud from Cape Lookout Bight, NC (3.5 g/g organic carbon, clay), fine carbonate beach sand from Kahana Stream, Oahu, HI (1.3 g/g organic carbon, fine sand and silty clay), and a fine carbonate sand from Waimanalo Beach, Oahu, HI (0.17 g/g organic carbon, fine-very fein sand)(6) Stearate exhibited Kds of 210, 140 and 36, respectively; overall averaging 99% adsorption(6).
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 5, 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) (6) Sansone FJ et al; Geochimica et Cosmochimica Acta 51: 1889-96 (1987)
Vapor Pressure
PressureReference
4.28X10-8 mm Hg at 25 deg C (est)Daubert, 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
BacteriaAlpha Proteobacteria GroupStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.Ponnusamy et al., 2008
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
BacteriaGamma ProteobacteriaStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.Ponnusamy et al., 2008
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaWolinella Curva CCUG 13146 (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
FungiPleurotus OstreatusnanaÇağlarırmak et al., 2007
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
Method


Octan-3-ol

Mass-Spectra

Compound Details

Synonymous names
Amylethylcarbinol
Ethylamylcarbinol
Ethylhexyl alcohol
NMRPBPVERJPACX-UHFFFAOYSA-N
Ethyl-n-amylcarbinol
1-Ethylhexanol
Ethyl amyl carbinol
Amyl ethyl carbinol
AC1L1XJY
3-OCTANOL
Octanol, mixed isomers
Octanol-3
D-n-Octanol
ACMC-20apgg
3-Octyl Alcohol
Octyl alcohol, mixed isomers
ACMC-1BL6Z
3-Octanol, analytical standard
dl-3-Octanol
8768AB
Octan-3-ol
CTK1H2870
O0121
CHEMBL487998
SCHEMBL112339
n-Octan-3-ol
C17144
AK116654
LS-2998
LP084019
3-Octanol (natural)
OR019894
SBB059904
CHEBI:80945
A814407
ANW-33110
AN-25289
AN-21522
LS-98139
MFCD00004590
(S)-3-Octanol
LMFA05000568
3-Octanol, 99%
TR-037191
ST51046171
ST24048830
KB-183851
AI3-37213
AKOS009156959
I14-1163
I14-6310
FT-0616281
BRN 1697461
FT-0616280
FEMA No. 3581
589-98-0
(1)-Octan-3-ol
MCULE-6682377557
EINECS 209-667-4
EINECS 249-405-6
EINECS 243-713-4
29063-28-3
20296-29-1
3-Octanol, >=97%, FCC, FG
MolPort-001-759-253
3-Octanol, natural, >=97%, FCC, FG
4-01-00-01756 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC nameoctan-3-ol
SMILESCCCCCC(CC)O
InchiInChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
FormulaC8H18O
PubChem ID11527
Molweight130.231
LogP2.63
Atoms27
Bonds26
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFusarium SpPierce et al. 1991
FungiPenicillium CorymbiferumPierce et al. 1991
FungiScolulariopsis BrevicaulisPierce et al. 1991
FungiNoneFortywoodland of the Basilicata regionMauriello et al., 2004
FungiAspergillus Flavusn/aStotzky and Schenk, 1976
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 Ornatusn/aMeruva et al., 2004
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiAspergillus SydowiinanaSteiner et al., 2007
FungiAspergillus UstusPolizzi et al., 2012
FungiAspergillus VersicolornanaSteiner et al., 2007
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiFomes Fomentarius160-year-old beech forest,51°46´N 9°34´E,Solling,low mountain range,central GermanyHolighaus et al. 2014
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiPencillium ChrysogenumNoneNoneMeruva et al., 2004
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Chrysogenumn/aMeruva et al., 2004
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPenicillium Paneum (Conidia)n/aChitarra et al., 2004
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
Fungi Trametes VersicolorDrilling and Dettner 2009
FungiTrichoderma AtrovirideCrutcher et al., 2013
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
FungiTrichoderma ReeseiCrutcher et al., 2013
FungiTrichoderma VirensCrutcher et al., 2013
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFusarium SpGC-FIDyes
FungiPenicillium CorymbiferumGC-FIDyes
FungiScolulariopsis BrevicaulisGC-FIDyes
FungiNonemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No
FungiAspergillus Flavusn/an/a
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 OrnatusPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus SydowiinaGC/MSNo
FungiAspergillus Ustusmalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS
FungiAspergillus VersicolornaGC/MSNo
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiFomes FomentariusGC-MS (SIM)yes
FungiFomitopsis PinicolanaGC/MSNo
FungiPencillium ChrysogenumPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.Yes
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium ChrysogenumPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Paneum (Conidia)Malt extract mediumHeadspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
FungiPiptoporus BetulinusnaGC/MSNo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
Fungi Trametes Versicolorno
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Borchiin/an/a
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a
FungiTuber Uncinatumn/aSPME-GC-MS
FungiPleurotus Sajor-cajunaGC/MSNo


2,5-dimethyloctane

Compound Details

Synonymous names
HOAAQUNESXYFDT-UHFFFAOYSA-N
AC1L3FZV
2,5-Dimethyloctane
CTK4C9799
LP026460
Octane, 2,5-dimethyl-
15869-89-3
1,3-Dioxolo[4,5-g]isoquinolinium,6-(7,8-dihydro-5-hydroxy-4-methoxy-1,3-dioxolo[4,5-g]isoquinolin-6(5H)-yl)-7,8-dihydro-4-methoxy-,chloride (8CI,9CI)
Microorganism:

Yes

IUPAC name2,5-dimethyloctane
SMILESCCCC(C)CCC(C)C
InchiInChI=1S/C10H22/c1-5-6-10(4)8-7-9(2)3/h9-10H,5-8H2,1-4H3
FormulaC10H22
PubChem ID139988
Molweight142.286
LogP4.59
Atoms32
Bonds31
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus Sajor-cajunaGC/MSNo


3,4-dimethyldecane

Compound Details

Synonymous names
NRBMEEDORZDRIT-UHFFFAOYSA-N
AC1LC0DX
3,4-dimethyldecane
CTK0E4373
3,4-Dimethyl decane
LP032615
DTXSID00337944
Decane, 3,4-dimethyl-
17312-45-7
Microorganism:

Yes

IUPAC name3,4-dimethyldecane
SMILESCCCCCCC(C)C(C)CC
InchiInChI=1S/C12H26/c1-5-7-8-9-10-12(4)11(3)6-2/h11-12H,5-10H2,1-4H3
FormulaC12H26
PubChem ID545624
Molweight170.34
LogP5.48
Atoms38
Bonds37
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus Sajor-cajunaGC/MSNo


4-ethyloctane

Mass-Spectra

Compound Details

Synonymous names
NRJUFUBKIFIKFI-UHFFFAOYSA-N
4-Ethyloctane
AC1L3AIH
AC1Q28KR
CTK0H8664
NSC23698
LP004163
NSC 23698
NSC-23698
Octane, 4-ethyl-
AKOS006271539
15869-86-0
Microorganism:

Yes

IUPAC name4-ethyloctane
SMILESCCCCC(CC)CCC
InchiInChI=1S/C10H22/c1-4-7-9-10(6-3)8-5-2/h10H,4-9H2,1-3H3
FormulaC10H22
PubChem ID85925
Molweight142.286
LogP4.75
Atoms32
Bonds31
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus Sajor-cajunaGC/MSNo


(E)-dodec-9-en-1-ol

Compound Details

Synonymous names
GJNNIRNIXNLOJP-ONEGZZNKSA-N
9-Dodecenol
AC1NR1X2
9-Dodecenol, trans
SCHEMBL832706
SCHEMBL517911
9-Dodecenol, E
LP086110
ZINC2579261
TRANS-9-DODECEN-1-OL
(E)-9-Dodecenyl alcohol
MFCD00041710
LMFA05000024
AI3-35870
AI3-36900
dodeca-9-en-1-ol
(E)9-Dodecen-1-ol
(e)-9-dodecen-1-ol
35237-62-8
35148-18-6
(9E)-9-Dodecen-1-ol
(E)-dodec-9-en-1-ol
9-Dodecen-1-ol, (Z)-
9-Dodecen-1-ol, (E)-
9-Dodecen-1-ol, (9E)-
9-Dodecen-1-o1, (E)-
9-Dodecen-1-o1, (Z)-
Microorganism:

Yes

IUPAC name(E)-dodec-9-en-1-ol
SMILESCCC=CCCCCCCCCO
InchiInChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,13H,2,5-12H2,1H3/b4-3+
FormulaC12H24O
PubChem ID5283277
Molweight184.323
LogP4
Atoms37
Bonds36
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols alkenes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus Sajor-cajunaGC/MSNo


2-methoxy-1,3-thiazole

Compound Details

Synonymous names
MJJRDTKNLLMJDJ-UHFFFAOYSA-N
2-Methoxythiazole
2-Methoxy thiazole
AC1LB31L
AC1Q57TR
KSC174C3J
ACMC-209cuy
W3176
M1753
CTK0H4134
SCHEMBL303744
AB09330
VT10108
RP08233
M2608G1
Thiazole, 2-methoxy-
STL414555
HE000326
Jsp006425
ZINC2381581
A808366
B-7271
CJ-08108
TRA0090071
ST2410103
AB0022336
SC-46438
AJ-34704
AK-46322
ANW-20936
KB-25065
BR-46322
DTXSID60341744
MFCD01631143
CS-W005816
2-Methoxy-1,3-thiazole
DB-021309
RTC-069084
TC-069084
ST51054020
AKOS006223670
I14-1097
Q-100170
FT-0637101
2-Methoxy-1,3-thiazole #
MCULE-3994738925
14542-13-3
2-Methoxy-1,3-thiazole, 97%
MolPort-000-139-596
Microorganism:

Yes

IUPAC name2-methoxy-1,3-thiazole
SMILESCOC1=NC=CS1
InchiInChI=1S/C4H5NOS/c1-6-4-5-2-3-7-4/h2-3H,1H3
FormulaC4H5NOS
PubChem ID575451
Molweight115.15
LogP1.16
Atoms12
Bonds12
H-bond Acceptor2
H-bond Donor0
Chemical Classificationthiazoles nitrogen containing compounds sulfur compounds ethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus Sajor-cajunaGC/MSNo


2-tetradecoxyethyl Hexadecanoate

Compound Details

Synonymous names
2-tetradecoxyethyl hexadecanoate
XQXCNFKOGMOWSF-UHFFFAOYSA-N
2-(TETRADECYLOXY)ETHYL HEXADECANOATE
AC1LC0C0
2-(Tetradecyloxy)ethyl palmitate
Hexadecanoic acid,2-(tetradecyloxy)ethyl ester
2-(Tetradecyloxy)ethyl palmitate #
CTK4G2259
Palmitic acid 2-(tetradecyloxy)ethyl ester
LP039235
DTXSID30337932
Palmitic acid, 2-(tetradecyloxy)ethyl ester
28843-33-6
Microorganism:

Yes

IUPAC name2-tetradecoxyethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCOCCCCCCCCCCCCCC
InchiInChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32(33)35-31-30-34-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
FormulaC32H64O3
PubChem ID545600
Molweight496.861
LogP12.13
Atoms99
Bonds98
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationEsters ethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus Sajor-cajunaGC/MSNo