Results for:
Species: Serratia proteamaculans 42M

Signature

Toluene

Mass-Spectra

Compound Details

Synonymous names

methylbenzene

methylbenzol

Phenylmethane

Benzylidyne radical

paratoluene

methacide

monomethyl benzene

YXFVVABEGXRONW-UHFFFAOYSA-N

Anisen

Cresyl

Dracyl

Otoline

Tolueen

Toluen

toluene

Toluene, Spectrophotometric Grade

Tolueno

toluol

Toluolo

methyl-Benzene

phenyl methane

para-toluene

1-Methylbenzene

2-methylbenzene

4-methylbenzene

p-toluene

Toluene HPLC grade

Toluene, analytical standard

Toluene, anhydrous

Toluene, Environmental Grade

Toluene, Semiconductor Grade

AC1L1ATE

tolu-sol

Toluene ACS Grade

Toluene Reagent Grade ACS

toluene-

antisal 1a

Benzene, methyl

4i7k

Toluene disproportionation catalyst ZA-90

2-methyl benzene

AC1L4W1C

ACMC-20egwh

Toluene (Technical)

Toluene, ACS reagent

Toluene, HPLC Grade

Toluene, suitable for determination of dioxins

CHEMBL9113

Residual Solvent - Toluene

Toluene, for HPLC

Tolueno [Spanish]

Toluolo [Italian]

Benzene, methyl-

GTPL5481

Methane, phenyl-

PHENYL, METHYL-

Tolueen [Dutch]

TOLUENE- D8

Toluene, pharmaceutical secondary standard; traceable to USP

CP 25

LS-26

Toluen [Czech]

Toluene GC, for residue analysis

UN1294

3FPU23BG52

HSDB 131

S0638

WLN: 1R

BIDD:ER0288

RL00380

C01455

CCRIS 2366

LTBB002867

OTOLINE (9CI)

RCRA waste number U220

UNII-3FPU23BG52

ZINC967534

NSC406333

OR034283

OR079732

OR199992

OR242367

OR252118

OR256430

OR274999

OR328992

UN 1294

ZB015462

300204X

A801937

CHEBI:17578

DSSTox_CID_1360

NCI-C07272

AN-42912

ANW-44012

DSSTox_GSID_21360

KB-54750

SC-19104

BDBM50008558

Caswell No. 859

DSSTox_RID_76107

MFCD00008512

Toluene, 99.5%

Toluene, LR, >=99%

AI3-02261

NSC 406333

NSC-406333

RTR-002003

TR-002003

AKOS015840411

EPA Pesticide Chemical Code 080601

I01-4407

RCRA waste no. U220

Toluene, ACS spectrophotometric grade, >=99.5%

ZINC100116646

FT-0626841

FT-0654077

FT-0659221

Toluene, Laboratory Reagent, >=99.3%

Toluene, suitable for scintillation, >=99.7%

Poly(1,4-phenylenemethylene)(9CI)

Toluene, 99% 1L

Toluene, anhydrous, 99.8%

Toluene, purification grade, 99.8%

Toluene, LR, rectified, 99%

Toluene, technical grade, 95.0%

Tox21_111042

Tox21_201224

108-88-3

Toluene, ACS reagent, >=99.5%

Toluene, AR, >=99.5%

Toluene, ASTM, 99.5%

Toluene, PRA grade, >=99.8%

Toluene, UV HPLC spectroscopic, 99.5%

MCULE-4817136027

NCGC00090939-01

NCGC00090939-02

NCGC00090939-03

NCGC00258776-01

Toluene, for HPLC, >=99.8%

Toluene, for HPLC, >=99.9%

Toluene, HPLC grade, 99.8%

Toluene, JIS special grade, >=99.5%

Toluene, LR, sulfur free, 99%

CAS-108-88-3

EINECS 203-625-9

Toluene, for HPLC, 99.9%

Toluene, SAJ first grade, >=99.0%

50643-04-4

Toluene [UN1294] [Flammable liquid]

941-EP0930075A1

941-EP2269975A2

941-EP2269977A2

941-EP2269978A2

941-EP2269979A1

941-EP2269985A2

941-EP2269986A1

941-EP2269987A1

941-EP2269988A2

941-EP2269989A1

941-EP2269990A1

941-EP2269991A2

941-EP2269992A1

941-EP2269993A1

941-EP2269995A1

941-EP2269997A2

941-EP2270000A1

941-EP2270001A1

941-EP2270002A1

941-EP2270003A1

941-EP2270004A1

941-EP2270006A1

941-EP2270008A1

941-EP2270009A1

941-EP2270010A1

941-EP2270011A1

941-EP2270014A1

941-EP2270101A1

941-EP2270113A1

941-EP2270114A1

941-EP2270505A1

941-EP2272509A1

941-EP2272516A2

941-EP2272517A1

941-EP2272537A2

941-EP2272813A2

941-EP2272817A1

941-EP2272822A1

941-EP2272825A2

941-EP2272827A1

941-EP2272828A1

941-EP2272829A2

941-EP2272830A1

941-EP2272831A1

941-EP2272832A1

941-EP2272834A1

941-EP2272835A1

941-EP2272837A1

941-EP2272838A1

941-EP2272839A1

941-EP2272840A1

941-EP2272841A1

941-EP2272842A1

941-EP2272843A1

941-EP2272844A1

941-EP2272847A1

941-EP2272848A1

941-EP2272849A1

941-EP2272935A1

941-EP2274983A1

941-EP2275102A1

941-EP2275395A2

941-EP2275401A1

941-EP2275403A1

941-EP2275404A1

941-EP2275407A1

941-EP2275409A1

941-EP2275410A1

941-EP2275411A2

941-EP2275413A1

941-EP2275414A1

941-EP2275415A2

941-EP2275416A1

941-EP2275418A1

941-EP2275427A1

941-EP2275469A1

941-EP2277848A1

941-EP2277858A1

941-EP2277861A1

941-EP2277865A1

941-EP2277867A2

941-EP2277871A1

941-EP2277875A2

941-EP2277877A1

941-EP2277878A1

941-EP2277880A1

941-EP2277881A1

941-EP2279750A1

941-EP2280000A1

941-EP2280001A1

941-EP2280003A2

941-EP2280004A1

941-EP2280005A1

941-EP2280006A1

941-EP2280007A1

941-EP2280008A2

941-EP2280009A1

941-EP2280010A2

941-EP2280011A1

941-EP2280012A2

941-EP2280014A2

941-EP2280020A1

941-EP2280021A1

941-EP2281563A1

941-EP2281810A1

941-EP2281812A1

941-EP2281813A1

941-EP2281815A1

941-EP2281817A1

941-EP2281818A1

941-EP2281819A1

941-EP2281820A2

941-EP2281821A1

941-EP2281822A1

941-EP2281899A2

941-EP2284148A1

941-EP2284149A1

941-EP2284150A2

941-EP2284151A2

941-EP2284152A2

941-EP2284153A2

941-EP2284155A2

941-EP2284156A2

941-EP2284157A1

941-EP2284158A1

941-EP2284159A1

941-EP2284160A1

941-EP2284164A2

941-EP2284165A1

941-EP2284167A2

941-EP2284168A2

941-EP2284169A1

941-EP2284170A1

941-EP2284172A1

941-EP2284174A1

941-EP2284920A1

941-EP2286811A1

941-EP2286915A2

941-EP2287140A2

941-EP2287141A1

941-EP2287147A2

941-EP2287148A2

941-EP2287150A2

941-EP2287152A2

941-EP2287153A1

941-EP2287154A1

941-EP2287155A1

941-EP2287156A1

941-EP2287157A1

941-EP2287159A1

941-EP2287161A1

941-EP2287162A1

941-EP2287165A2

941-EP2287166A2

941-EP2287167A1

941-EP2287168A2

941-EP2287940A1

941-EP2289509A2

941-EP2289510A1

941-EP2289868A1

941-EP2289876A1

941-EP2289877A1

941-EP2289879A1

941-EP2289883A1

941-EP2289884A1

941-EP2289885A1

941-EP2289887A2

941-EP2289888A2

941-EP2289890A1

941-EP2289892A1

941-EP2289893A1

941-EP2289894A2

941-EP2289896A1

941-EP2289897A1

941-EP2289965A1

941-EP2292227A2

941-EP2292228A1

941-EP2292233A2

941-EP2292586A2

941-EP2292589A1

941-EP2292592A1

941-EP2292593A2

941-EP2292595A1

941-EP2292596A2

941-EP2292597A1

941-EP2292599A1

941-EP2292601A1

941-EP2292602A1

941-EP2292603A1

941-EP2292604A2

941-EP2292606A1

941-EP2292607A2

941-EP2292609A1

941-EP2292610A1

941-EP2292612A2

941-EP2292615A1

941-EP2292617A1

941-EP2292618A1

941-EP2292619A1

941-EP2292620A2

941-EP2292621A1

941-EP2292622A1

941-EP2292624A1

941-EP2292628A2

941-EP2292629A1

941-EP2293650A1

941-EP2295053A1

941-EP2295399A2

941-EP2295401A2

941-EP2295406A1

941-EP2295407A1

941-EP2295409A1

941-EP2295410A1

941-EP2295411A1

941-EP2295412A1

941-EP2295413A1

941-EP2295414A1

941-EP2295415A1

941-EP2295416A2

941-EP2295417A1

941-EP2295418A1

941-EP2295419A2

941-EP2295420A1

941-EP2295421A1

941-EP2295423A1

941-EP2295425A1

941-EP2295426A1

941-EP2295427A1

941-EP2295429A1

941-EP2295432A1

941-EP2295433A2

941-EP2295437A1

941-EP2295438A1

941-EP2295439A1

941-EP2295503A1

941-EP2298312A1

941-EP2298313A1

941-EP2298729A1

941-EP2298731A1

941-EP2298734A2

941-EP2298735A1

941-EP2298736A1

941-EP2298737A1

941-EP2298739A1

941-EP2298740A1

941-EP2298741A1

941-EP2298742A1

941-EP2298743A1

941-EP2298744A2

941-EP2298745A1

941-EP2298746A1

941-EP2298747A1

941-EP2298748A2

941-EP2298749A1

941-EP2298750A1

941-EP2298751A2

941-EP2298752A1

941-EP2298753A1

941-EP2298754A1

941-EP2298755A1

941-EP2298756A1

941-EP2298757A2

941-EP2298758A1

941-EP2298759A1

941-EP2298761A1

941-EP2298763A1

941-EP2298764A1

941-EP2298765A1

941-EP2298767A1

941-EP2298768A1

941-EP2298770A1

941-EP2298771A2

941-EP2298772A1

941-EP2298774A1

941-EP2298775A1

941-EP2298776A1

941-EP2298777A2

941-EP2298778A1

941-EP2298779A1

941-EP2298780A1

941-EP2298783A1

941-EP2298828A1

941-EP2299326A1

941-EP2299509A1

941-EP2299510A1

941-EP2299785A1

941-EP2301536A1

941-EP2301538A1

941-EP2301627A1

941-EP2301911A1

941-EP2301918A1

941-EP2301919A1

941-EP2301920A1

941-EP2301921A1

941-EP2301922A1

941-EP2301923A1

941-EP2301924A1

941-EP2301925A1

941-EP2301926A1

941-EP2301927A1

941-EP2301928A1

941-EP2301929A1

941-EP2301930A1

941-EP2301931A1

941-EP2301932A1

941-EP2301933A1

941-EP2301934A1

941-EP2301935A1

941-EP2301936A1

941-EP2301937A1

941-EP2301939A1

941-EP2301940A1

941-EP2301983A1

941-EP2302003A1

941-EP2302015A1

941-EP2305219A1

941-EP2305250A1

941-EP2305254A1

941-EP2305257A1

941-EP2305625A1

941-EP2305627A1

941-EP2305633A1

941-EP2305636A1

941-EP2305637A2

941-EP2305640A2

941-EP2305641A1

941-EP2305642A2

941-EP2305643A1

941-EP2305646A1

941-EP2305647A1

941-EP2305648A1

941-EP2305649A1

941-EP2305650A1

941-EP2305651A1

941-EP2305652A2

941-EP2305655A2

941-EP2305656A1

941-EP2305658A1

941-EP2305659A1

941-EP2305660A1

941-EP2305662A1

941-EP2305664A1

941-EP2305666A1

941-EP2305667A2

941-EP2305668A1

941-EP2305669A1

941-EP2305671A1

941-EP2305672A1

941-EP2305674A1

941-EP2305675A1

941-EP2305676A1

941-EP2305677A1

941-EP2305679A1

941-EP2305680A2

941-EP2305682A1

941-EP2305684A1

941-EP2305685A1

941-EP2305686A1

941-EP2305687A1

941-EP2305688A1

941-EP2305695A2

941-EP2305696A2

941-EP2305697A2

941-EP2305698A2

941-EP2305769A2

941-EP2305808A1

941-EP2305825A1

941-EP2306788A1

941-EP2306789A1

941-EP2308471A1

941-EP2308479A2

941-EP2308492A1

941-EP2308510A1

941-EP2308562A2

941-EP2308812A2

941-EP2308828A2

941-EP2308831A1

941-EP2308833A2

941-EP2308838A1

941-EP2308839A1

941-EP2308840A1

941-EP2308841A2

941-EP2308843A1

941-EP2308844A2

941-EP2308845A2

941-EP2308846A2

941-EP2308848A1

941-EP2308849A1

941-EP2308850A1

941-EP2308851A1

941-EP2308853A1

941-EP2308854A1

941-EP2308857A1

941-EP2308858A1

941-EP2308861A1

941-EP2308862A1

941-EP2308864A1

941-EP2308865A1

941-EP2308867A2

941-EP2308868A1

941-EP2308869A1

941-EP2308870A2

941-EP2308871A1

941-EP2308872A1

941-EP2308873A1

941-EP2308874A1

941-EP2308875A1

941-EP2308876A1

941-EP2308877A1

941-EP2308879A1

941-EP2308880A1

941-EP2308882A1

941-EP2308926A1

941-EP2308960A1

941-EP2309564A1

941-EP2309584A1

941-EP2311455A1

941-EP2311464A1

941-EP2311801A1

941-EP2311802A1

941-EP2311803A1

941-EP2311804A2

941-EP2311805A1

941-EP2311806A2

941-EP2311807A1

941-EP2311808A1

941-EP2311811A1

941-EP2311813A1

941-EP2311814A1

941-EP2311815A1

941-EP2311816A1

941-EP2311817A1

941-EP2311818A1

941-EP2311820A1

941-EP2311822A1

941-EP2311823A1

941-EP2311824A1

941-EP2311826A2

941-EP2311827A1

941-EP2311829A1

941-EP2311830A1

941-EP2311831A1

941-EP2311835A1

941-EP2311836A1

941-EP2314295A1

941-EP2314558A1

941-EP2314571A2

941-EP2314574A1

941-EP2314575A1

941-EP2314576A1

941-EP2314577A1

941-EP2314578A1

941-EP2314579A1

941-EP2314581A1

941-EP2314582A1

941-EP2314583A1

941-EP2314585A1

941-EP2314586A1

941-EP2314587A1

941-EP2314588A1

941-EP2314590A1

941-EP2314591A1

941-EP2314593A1

941-EP2315303A1

941-EP2315502A1

941-EP2316452A1

941-EP2316457A1

941-EP2316824A1

941-EP2316825A1

941-EP2316826A1

941-EP2316827A1

941-EP2316829A1

941-EP2316831A1

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941-EP2316833A1

941-EP2316835A1

941-EP2316836A1

941-EP2370383A2

941-EP2371795A1

941-EP2371797A1

941-EP2371798A1

941-EP2371800A1

941-EP2371804A1

941-EP2371805A1

941-EP2371810A1

941-EP2371811A2

941-EP2371812A1

941-EP2371813A1

941-EP2371814A1

941-EP2371831A1

941-EP2372804A1

941-EP2374454A1

941-EP2374783A1

941-EP2374787A1

941-EP2374788A1

941-EP2374790A1

941-EP2374895A1

941-EP2377841A1

941-EP2377845A1

941-EP2377847A1

941-EP2378585A1

941-EP2380568A1

941-EP2380867A1

941-EP2380873A1

941-EP2380874A2

EC 203-625-9

SR-01000944565

Toluene, AR, rectified, 99.5%

4489-EP2272846A1

Toluene, suitable for 5000 per JIS, for residue analysis

1053657-77-4

1202864-97-8

Toluene [UN1294] [Flammable liquid]

28403-EP2269977A2

28403-EP2311830A1

28403-EP2314581A1

28443-EP2269995A1

28443-EP2275403A1

28443-EP2284178A2

28443-EP2284179A2

28443-EP2292615A1

28443-EP2298738A1

28443-EP2298776A1

28443-EP2301627A1

28443-EP2301937A1

28443-EP2305685A1

28443-EP2305686A1

28443-EP2311464A1

28443-EP2314581A1

28443-EP2371805A1

28443-EP2377847A1

48782-EP2272834A1

48782-EP2275398A1

48782-EP2284165A1

48782-EP2298745A1

48782-EP2301929A1

48782-EP2301935A1

48782-EP2305674A1

48782-EP2311812A1

56745-EP2272846A1

56745-EP2275408A1

56745-EP2275422A1

56745-EP2277862A2

56745-EP2277868A1

56745-EP2277869A1

56745-EP2277870A1

56745-EP2281861A2

56745-EP2284166A1

56745-EP2287164A1

56745-EP2289483A1

56745-EP2289881A1

56745-EP2292608A1

56745-EP2292616A1

56745-EP2292625A1

56745-EP2295422A2

56745-EP2295436A1

56745-EP2298076A1

56745-EP2298077A1

56745-EP2298305A1

56745-EP2298749A1

56745-EP2298762A2

56745-EP2298769A1

56745-EP2298773A1

56745-EP2301353A1

56745-EP2305031A1

56745-EP2305033A1

56745-EP2305034A1

56745-EP2305035A1

56745-EP2308866A1

56745-EP2308878A2

56745-EP2371806A1

56745-EP2371807A1

56745-EP2371823A1

56745-EP2374791A1

56745-EP2380874A2

Toluene, p.a., 99.5%

133890-EP2275410A1

133890-EP2295420A1

SR-01000944565-1

Toluene liquid density, NIST(R) SRM(R) 211d

Toluene, for residue analysis, >=99.8% (GC)

Toluene, anhydrous, ZerO2(TM), 99.8%

Toluene, for HPLC, >=99.7% (GC)

Toluene, puriss., >=99.5% (GC)

TOLUENE (TECHNICAL) (SEE ALSOTOLUENE (NITRATION GRADE) NTP10009-V)

TOLUENE (SEE ALSO TOLUENE (TECHNICAL), NTP 11617-L)

Toluene, suitable for 300 per JIS, for residue analysis, >=99.8%

Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%

Toluene, suitable for 1000 per JIS, for residue analysis, >=99.8%

Toluene, p.a., ACS reagent, reag. ISO, 99.5%

Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC)

InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H

Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%

Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC)

IUPAC name

toluene

SMILES

CC1=CC=CC=C1

Inchi

InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

Formula

C₆H₅CH₃

PubChem ID

1140

Molweight

92.141

LogP

2.49

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids alkylbenzenes

mVOC Specific Details

Volatilization

The Henry's Law constant for toluene is 6.64X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that toluene is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.9 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3.8 days(SRC). Toluene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Toluene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 28.4 mm Hg(3). The air-water interface equilibrium partitioning coefficient for toluene, at a concentration of 0.47 mg/L, has been reported to be 0.223, 0.226, 0.273, and 0.336 at 26.9, 31.9, 36.9, and 41.9 deg C, respectively(4). A first-order volatilization rate calculated for toluene from water using an inverse reactive simulation was reported as 6.62X10-6/sec(5). The volatilization half-life of toluene from a water column of one meter depth was estimated to be 5.18 hours(6). Toluene was reported to have a disappearance half-life of <2 days due to volatilization in two different soil types, a Captina silt loam and a McLaurin sandy loam(7).
Literature: (1) Mackay D et al; Environ Sci Technol 13: 333-6 (1979) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (4) Cheng W-H et al; Atmos Environ 37: 4807-4815 (2003) (5) Keefe SH et al; Environ Sci Technol 38: 2209-2216 (2004) (6) Mackay D, Leinonen PJ; Environ Sci Technol 9: 1178-80 (1975) (7) Anderson TA et al; J Environ Qual 20:420-4 (1991)

Soil Adsorption

The Koc of toluene was reported as 178 in a sandy soil(1) and as 37 (Wendover silty loam), 160 (Grimsby silt loam), 160 (Vaudreil sandy loam) and 46 (sandy soil)(2). The Koc of toluene in lake sediment was measured as 166(3). According to a classification scheme(4), these measured Koc values suggest that toluene is expected to have high to moderate mobility in soil.
Literature: (1) Wilson JT et al; J Environ Qual 10: 501-6 (1981) (2) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (3) Kan AT et al; Environ Sci Technol 32: 892-902 (1998) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #In association with clay minerals, toluene's adsorption is inversely proportional to the pH of the soil. Approximately 40-70% of toluene applied to the surface of sandy soils is volatilized.
Literature: IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: http://monographs.iarc.fr/ENG/Classification/index.php, p. V47: 90 (1989)

Vapor Pressure

Pressure	Reference
28.4 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 86467

MS-MS Spectrum 86466

MS-MS Spectrum 86468

MS-MS Spectrum 148771

MS-MS Spectrum 148770

MS-MS Spectrum 148772

1D-NMR-Links

1D NMR Spectrum 2126 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 3445 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Antrodia Cinnamomea ATCC 200183	na	na	Lu et al., 2014
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Bacteria	Burkholderia Sp. AD24	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Bacteria	Burkholderia Tropica MTo431	n/a		Tenorio-Salgado et al., 2013
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Paenibacillus Sp. AD87	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Fungi	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Borchii	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Brumale	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Excavatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Antrodia Cinnamomea ATCC 200183	PDA	GC/MS	Yes
Fungi	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Bacteria	Burkholderia Sp. AD24	TSBA	GC-Q-TOF	no
Bacteria	Burkholderia Tropica MTo431	Potato dextrose agar	Headspace trapping/ GC-MS
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Paenibacillus Sp. AD87	TSBA	GC-Q-TOF	no
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Fungi	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Borchii	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Brumale	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

3-methylbutan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Isobutylcarbinol

isopentylalcohol

Isopentylalkohol

ISOAMYLALCOHOL

Isopentanol

Alcool isoamylique

Fuseloel

Isoamylol

Isobutyl carbinol

Isopentyl alcohol

PHTQWCKDNZKARW-UHFFFAOYSA-N

Amylowy alkohol

Fermentation amyl alcohol

Iso-amylalkohol

Isoamyl alcohol

Isoamyl alkohol

isoamyl-alcohol

Alcool amilico

Primary isoamyl alcohol

3-methylbutanoI

3-Methylbutanol

Fusel Oil

AC1Q7CHF

Iso-amyl alcohol

potato-spirit oil

ACMC-1ADLL

Huile de fusel

i-Amyl Alcohol

Isoamyl alcohol, primary

3-Methylbutanol, analytical standard

DEM9NIT1J4

3-methyl butanol

3-methyl-Butanol

3-Metil-butanolo

AC1L1L9D

AC1Q1PG0

ISOAMYL ALCOHOL, ACS

Alcool isoamylique [French]

isopentan-1-ol

UNII-DEM9NIT1J4

Alcool amilico [Italian]

Amylowy alkohol [Polish]

Iso-amylalkohol [German]

Isoamyl alcohol (natural)

KSC175S7D

1-Hydroxy-3-Methylbutane

7340AF

Isoamyl alkohol [Czech]

NATURAL ISOAMYL ALCOHOL - TECHNICAL GRADE

NSC1029

NSC7905

CTK0H5971

HMDB06007

HSDB 605

I0289

Isoamyl alcohol (primary and secondary)

NATURAL ISOAMYL ALCOHOL P & F

QSPL 002

3-methylbutane-1-ol

CHEMBL372396

DB02296

Isopentyl alcohol (8CI)

2-Methyl-4-butanol

3-methyl 1-butanol

3-Methyl-1-butanol

3-Methylbutan-1-ol

C07328

CCRIS 8806

ZINC896830

DTXSID3025469

FEMA Number 2057

Jsp001579

LP092178

LS-2837

NSC 1029

NSC-1029

NSC-7905

OR034211

OR210114

STL282718

UNII-2NK7O363Q6 component PHTQWCKDNZKARW-UHFFFAOYSA-N

ZB015111

3-Metil-butanolo [Italian]

Butanol, 3-methyl-

CHEBI:15837

DSSTox_CID_5469

3-Methyl-1-butanol, analytical standard

AN-22920

ANW-18132

DSSTox_GSID_25469

Isoamyl alcohol (3-methyl butanol)

KB-70935

3-Methyl-Butan-1-Ol

DSSTox_RID_77799

LMFA05000108

Magnesium bis(3-methylbutan-1-olate)

Methyl-3-butan-1-ol

MFCD00002934

ZINC00896830

AI3-15288

Isoamyl alcohol, >=98%, FG

RTR-003692

TR-003692

3-METHYL-1-BUTANOL, REAG

AKOS000118739

FEMA No. 2057

FT-0616032

TRA-0206228

1-Butanol, 3-methyl-

3-Methyl-1-butanol, mixture of isomers

Butan-1-ol, 3-methyl

I14-14690

Z955123582

Isoamyl alcohol, natural, >=98%, FG

Tox21_302359

WLN: Q2Y1 & 1

123-51-3

F0001-0367

3-Methyl-1-butanol, 98%

3-METHYL-BUTAN-(1)-OL

6423-06-9

MCULE-7411270401

NCGC00255329-01

CAS-123-51-3

EINECS 204-633-5

EINECS 229-179-5

3-Methyl-1-butanol, anhydrous, >=99%

3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard

3-Methyl-1-butanol, technical grade, 95%

3-Methylbutanol, BioReagent, for molecular biology, >=98.5%

1973-EP2281899A2

1973-EP2316937A1

3-Methyl-1-butanol, LR, >=98%

3-Methyl-1-butanol, reagent grade, 98%

MolPort-001-793-103

123-51-3 (Parent)

74374-EP2269986A1

74374-EP2308857A1

74374-EP2380568A1

3-Methyl-1-butanol, biotech. grade, >=99%

3-Methyl-1-butanol, ReagentPlus(R), >=99%

117932-EP2287147A2

117932-EP2298768A1

6423-06-9 (magnesium salt)

3-Methyl-1-butanol, ACS reagent, >=98.5%

3-Methyl-1-butanol, JIS special grade, >=98.0%

3-Methyl-1-butanol, SAJ first grade, >=96.0%

3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC)

3-Methyl-1-butanol, p.a., 99.8%

3-Methyl-1-butanol, ACS, 98.5% min. 500ml

3-Methylbutanol, puriss. p.a., ACS reagent, >=98.5% (GC)

3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%

InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H

IUPAC name

3-methylbutan-1-ol

SMILES

CC(C)CCO

Inchi

InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

Formula

(CH₃)₂CHCH₂CH₂OH

PubChem ID

31260

Molweight

88.15

LogP

1.09

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols Alcohol

mVOC Specific Details

Volatilization

The Henry's Law constant for isopentanol is 1.41X10-5 atm-cu m/mol(1). Using this value for the Henry's Law constant, one can estimate that the volatilization half-life of isopentanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 2.55 days(2). Similarly, the half-life of isopentanol in a model lake 1 m deep with a 0.05 m/s current and a 0.5 m/s wind is 21 days(2). In view of isopentanol's relatively high vapor pressure, 2.37 mm Hg at 25 deg C(3) and moderate Henry's Law constant and low adsorptivity to soil, isopentanol would be expected to volatilize from dry and moist soil(SRC).
Literature: (1) Butler JAV et al; J Chem Soc 1935: 280-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 15 (1982) (3) Riddick JA et al; Organic Solvents 4th ed; pp. 221-2 NY: Wiley (1986)

Soil Adsorption

The Koc for isopentanol estimated from its water solubility, 26.7 mg/L(1), using recommended regression equations are 720(2) and 679(4). However, the chemicals used in developing these equations were mainly pesticides and their structures are not similar to isopentanol. The Koc for isopentanol estimated from molecular structure is 4(3). This should be a reasonable estimate for the Koc because it is close to the experimental value for the structurally similar chemical, 1-pentanol, 1.6(6). According to a suggested classification scheme(5), the estimated Kocs based on molecular structure suggests that isopentanol is very highly mobile in soil(SRC).
Literature: (1) Riddick JA et al; Organic Solvents 4th ed; pp. 211-2 NY: Wiley (1986) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 4 (1982) (3) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (4) Wauchope RD et al; Rev Environ Contam Toxicol 123: 1-155 (1991) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) Gerstl Z, Helling CS; J Environ Sci Health B22: 55-69 (1987)

Vapor Pressure

Pressure	Reference
2.37 mm Hg @ 25 deg C	Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 211

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Chryseobacterium Sp. AD48	na	na	Tyc et al., 2015
Bacteria	Legionella Pneumophila	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Muscodor Albus CZ-621		rye grains	Corcuff et al., 2011
Fungi	Muscodor Crispans		Wild pineapple plant, Ananas ananassoides	Mitchell et al., 2010
Fungi	Phoma Sp.	n/a		Strobel et al., 2014
Fungi	Phomopsis Sp.	na	endophyte of Odontoglossum sp.	Singh et al., 2011
Fungi	Trichoderma Atroviride	n/a		Crutcher et al., 2013
Fungi	Trichoderma Virens	n/a		Crutcher et al., 2013
Bacteria	Arthrobacter Agilis UMCV2	na	rhizosphere of maize plants	VelÃ¡zquez-Becerra et al.,2011
Fungi	Aspergillus Flavus	n/a		Stotzky and Schenk, 1976
Fungi	Boletus Variegatus	n/a		Stotzky and Schenk, 1976
Fungi	Neurospora Sitophila ATCC 46892	n/a		Pastore et al.,1994
Fungi	Neurospora Sp.	n/a		Pastore et al.,1994
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	n/a		Blom et al., 2011
Bacteria	Burkholderia Caledonica LMG 19076	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glathei LMG 14190	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Burkholderia Sordidicola LMG 22029	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Cupriavidus Necator LMG 1199	n/a		Blom et al., 2011
Bacteria	Enterobacter Agglomerans		Amherst collection	Epsky et al. 1998
Bacteria	Enterobacter Cloacae	n/a		Arnold and Senter, 1998
Bacteria	Enterobacter Cloacae SM 639	na	ubiquitary,intestinal	Schoeller et al., 1997
Bacteria	Escherichia Coli	n/a		Tait et al., 2014
Bacteria	Escherichia Coli ATCC15547		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Haemophilus Influenzae		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Klebsiella Pneumoniae	n/a		Tait et al., 2014
Bacteria	Klebsiella Pneumoniae ATCC 13883			Rees et al. 2017
Bacteria	L Isteria Monocytogenes	n/a		Arnold and Senter, 1998
Bacteria	Lactobacillus Casei		fermented milk	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Cremoris		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Lactis		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Paracasei Subsp Paracasei		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Legionella Pneumophila		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Limnobacter Thiooxidans LMG 19593	n/a		Blom et al., 2011
Bacteria	Moraxella Catarrhalis		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2013
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a		Blom et al., 2011
Bacteria	Pseudomonas Aeruginosa	n/a		Arnold and Senter, 1998
Bacteria	Pseudomonas Chlororaphis	n/a		Blom et al., 2011
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Perolens ATCC 10757	na	sterile fish muscle (Sebastes melanops)	Miller et al., 1973
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Salmonella Enteritidis	n/a		Arnold and Senter, 1998
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Staphylococcus Aureus	n/a		Tait et al., 2014
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Bacteria	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Bacteria	Streptomyces Albidoflavus AMI 246	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus ETH 22014	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor DSM 40233	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes IFO 13814	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus ATCC 23345	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus IFO 13849	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ETH 1666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Murinus DSM 40091	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Murinus NRRL 8171	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 6445	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 7437	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Rishiriensis AMI 224	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Spp. AMI 240	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Aspergillus Candidus		compost	Fischer et al. 2052
Fungi	Aspergillus Fumigatus		compost	Fischer et al. 2052
Fungi	Aspergillus Fumigatus Strain FGSC A1163			Heddergott et al. 2014
Fungi	Aspergillus Ornatus	n/a		Meruva et al., 2004
Fungi	Aspergillus Versicolor			Schleibinger et al.,2005
Fungi	Aspergillus Versicolor Tiraboschi	na	damp indoor environments, food products	Sunesson et al., 1995
Fungi	Aspergillus Vesicolor		compost	Fischer et al. 2052
Fungi	Aureobasidium Pullulans FN868849	attracts wasps	isolated from apples (with lepidopteran orchard pests)	Davis et al., 2012
Fungi	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Emericella Nidulans		compost	Fischer et al. 2052
Fungi	Eurotium Amstelodami			Schleibinger et al.,2005
Fungi	Fusarium Sp			Pierce et al. 1991
Fungi	Hansenula Holstii		whole beetles, beetle guts, loblolly pine	Brand et al. 1977
Fungi	Laccaria Bicolor	n/a		Mueller et al., 2013
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2052
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Paxillus Involutus MAJ	n/a		Mueller et al., 2013
Fungi	Paxillus Involutus NAU	n/a		Mueller et al., 2013
Fungi	Pencillium Chrysogenum	None	None	Meruva et al., 2004
Fungi	Penicillium Aurantiogriseum	n/a		Boerjesson et al., 1990
Fungi	Penicillium Brevicompactum			Schleibinger et al.,2005
Fungi	Penicillium Chrysogenum	n/a		Meruva et al., 2004
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2052
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Corymbiferum			Pierce et al. 1991
Fungi	Penicillium Crustosum		compost	Fischer et al. 2052
Fungi	Penicillium Glabrum		compost	Fischer et al. 2052
Fungi	Penicillium Sp.	n/a		Bjurman et al., 1997
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995
Fungi	Pholiota Squarrosa	n/a		Mueller et al., 2013
Fungi	Rhizopus Stolonifer	n/a		Meruva et al., 2004
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Saccharomyces Cerevisiae CR1	control citrus black spot disease	fermentation processes	Toffano et al. 2017
Fungi	Scolulariopsis Brevicaulis			Pierce et al. 1991
Fungi	Stropharia Rugosoannulata	n/a		Mueller et al., 2013
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride	n/a		Mueller et al., 2013
Fungi	Tuber Aestivum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Tuber Borchii	n/a		Splivallo et al., 2007
Fungi	Tuber Excavatum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
Fungi	Tuber Melanosporum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Verticillium Longisporum	n/a		Mueller et al., 2013
Fungi	Xylaria Sp.	phytotoxic on the seed germination, root elongation and seedling respiration of Am. Hypochondriacus and S. lycopersicum	Haematoxylon brasiletto, Morelos, Mexico	SÃ¡nchez-Ortiz et al., 2016
Fungi	Ampelomyces Sp. F-a-3	na	na	Naznin et al., 2014
Fungi	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
Fungi	Geotrichum Candidum		compost mixed with milky fermented product	Zirbes et al. 2014
Bacteria	Actinomycetes Spp.	Is an attractant of the Caribbean fruit fly Anastrepha suspensa.		Schulz and Dickschat, 2007
Bacteria	Proteus Hauseri JN092591	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	na	Asari et al., 2016
Bacteria	Lactobacillus Rhamnosus LSL 212	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Serratia Odorifera DSM 4582	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Bacteria	Lactobacillus Casei NCIB 8010	n/a		Tracey and Britz, 1989
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a		Tracey and Britz, 1989
Bacteria	Lactococcus Lactis DSM 20202	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Cremoris DSM 20346	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos B66	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 19	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 30	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 36	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 37D	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 7B	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20252	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20255	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20257	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos Lc5x	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a		Tracey and Britz, 1989
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Pseudomonas Putida BP25	na	black pepper root	Sheoran et al., 2015
Bacteria	Pseudomonas Putida BP25R	positive influence of the plant root growth and protection against soil-borne pathogens		Sheoran et al., 2015
Fungi	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Coagulase-negative Staphylococci	n/a		Hettinga et al., 2008
Bacteria	Escherichia Coli		milk of cows	Hettinga et al 2010
Bacteria	Serratia Proteamaculans 94	na	spoiled meat	Popova et al., 2014
Bacteria	Streptococcus Dysgalactiae	n/a		Hettinga et al., 2008
Fungi	Chalaropsis Thielaviodes			Collins 1961
Fungi	Trichoderma Viride			Hung et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Chryseobacterium Sp. AD48	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Legionella Pneumophila	blood culture	SPME/GC-MS	No
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Fungi	Muscodor Albus CZ-621		Headspace sampler/GC-MS	Yes
Fungi	Muscodor Crispans	potato dextrose agar	SPME-GC-MS	Yes
Fungi	Phoma Sp.	n/a	Solid phase microextraction (SPME)
Fungi	Phomopsis Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS
Bacteria	Arthrobacter Agilis UMCV2	LB medium	SPME-GC/MS	No
Fungi	Aspergillus Flavus	n/a	n/a
Fungi	Boletus Variegatus	n/a	n/a
Fungi	Neurospora Sitophila ATCC 46892	Malt extract	Headspace/gas chromatography
Fungi	Neurospora Sp.	Malt extract	Headspace/gas chromatography
Bacteria	Bacillus Cereus B-569	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Anthina LMG 20980	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caledonica LMG 19076	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Kururiensis LMG 19447	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sordidicola LMG 22029	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Tropica LMG 22274	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cellulomonas Uda	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Cupriavidus Necator LMG 1199	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Enterobacter Agglomerans	TSA	capillary GC	no
Bacteria	Enterobacter Cloacae		HS-SPME/GC-MS
Bacteria	Enterobacter Cloacae SM 639	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Escherichia Coli	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Escherichia Coli ATCC15547	TS broth	GC-MS Super Q	no
Bacteria	Escherichia Coli OP50	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Haemophilus Influenzae	blood culture medium	SPME-GC-MS	no
Bacteria	Klebsiella Pneumoniae	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Klebsiella Pneumoniae ATCC 13883	LB	SPME / GCxGC-TOFMS	no
Bacteria	L Isteria Monocytogenes		HS-SPME/GC-MS
Bacteria	Lactobacillus Casei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Cremoris	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Lactis	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Paracasei Subsp Paracasei	MRS agar	GC-IMS	yes
Bacteria	Legionella Pneumophila	blood culture medium	SPME-GC-MS	no
Bacteria	Limnobacter Thiooxidans LMG 19593	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Moraxella Catarrhalis	blood culture medium	SPME-GC-MS	no
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Pandoraea Norimbergensis LMG 18379	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Aeruginosa		HS-SPME/GC-MS
Bacteria	Pseudomonas Chlororaphis	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Fluorescens WCS 417r	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Perolens ATCC 10757	Trypticase soil agar (BBL)	GC/MS
Bacteria	Pseudomonas Putida ISOf	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Salmonella Enteritidis		HS-SPME/GC-MS
Bacteria	Serratia Entomophilia A1MO2	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica HRO-C48	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Serratia Proteamaculans B5a	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Staphylococcus Aureus	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Staphylococcus Sciuri	869 liquid medium	SPME-GC/MS
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Streptomyces Albidoflavus AMI 246	n/a	n/a
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a	n/a
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a	n/a
Bacteria	Streptomyces Antibioticus ETH 22014	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a	n/a
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a	n/a
Bacteria	Streptomyces Coelicolor DSM 40233	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes IFO 13814	n/a	n/a
Bacteria	Streptomyces Griseus ATCC 23345	n/a	n/a
Bacteria	Streptomyces Griseus IFO 13849	n/a	n/a
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a	n/a
Bacteria	Streptomyces Hirsutus ETH 1666	n/a	n/a
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a	n/a
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a	n/a
Bacteria	Streptomyces Murinus DSM 40091	n/a	n/a
Bacteria	Streptomyces Murinus NRRL 8171	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 6445	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 7437	n/a	n/a
Bacteria	Streptomyces Rishiriensis AMI 224	n/a	n/a
Bacteria	Streptomyces Spp. AMI 240	n/a	n/a
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a	n/a
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Aspergillus Candidus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Fumigatus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Fumigatus Strain FGSC A1163	Brian`s broth, AMM, RPMI 1658	SPME / GC-MS
Fungi	Aspergillus Ornatus	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Aspergillus Versicolor	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Aspergillus Versicolor Tiraboschi	DG18	GC/MS
Fungi	Aspergillus Vesicolor	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aureobasidium Pullulans FN868849	Sabouraud Dextrose Agar	GC/FID	Yes
Fungi	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Emericella Nidulans	yest extract sucrose	Tenax/GC-MS	no
Fungi	Eurotium Amstelodami	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Fusarium Sp		GC-FID	yes
Fungi	Hansenula Holstii	PYG	GC-MS	no
Fungi	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Paecilomyces Variotii Bain	DG18,MEA	GC/MS
Fungi	Paxillus Involutus MAJ	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Paxillus Involutus NAU	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Pencillium Chrysogenum	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.	Yes
Fungi	Penicillium Aurantiogriseum	n/a	n/a
Fungi	Penicillium Brevicompactum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Chrysogenum	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Commune Pitt	DG18,MEA	GC/MS
Fungi	Penicillium Corymbiferum		GC-FID	yes
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Glabrum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Sp.	n/a	n/a
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS
Fungi	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Rhizopus Stolonifer	Potato dextrose agar and tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Saccharomyces Cerevisiae CR1	YEPDA	GC/MS	no
Fungi	Scolulariopsis Brevicaulis		GC-FID	yes
Fungi	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Trichodema Pseudokoningii	Malt extract/Low medium	GC/MS
Fungi	Trichodema Viride	Low medium	GC/MS
Fungi	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Verticillium Longisporum	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Xylaria Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Ampelomyces Sp. F-a-3	na	SPME-GC/MS	No
Fungi	Phoma Sp. GS8-3	na	SPME-GC/MS	No
Fungi	Geotrichum Candidum	medium 863	SPME-GC-MS	yes
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Proteus Hauseri JN092591	LB liquid	SPME-GC/MS
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	GC/MS	No
Bacteria	Lactobacillus Rhamnosus LSL 212	curd-based broth medium	GC/MS	Yes
Bacteria	Serratia Odorifera DSM 4582	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Bacteria	Lactobacillus Casei NCIB 8010	n/a	n/a
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a	n/a
Bacteria	Lactococcus Lactis DSM 20202	n/a	n/a
Bacteria	Leuconostoc Cremoris DSM 20346	n/a	n/a
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a	n/a
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a	n/a
Bacteria	Leuconostoc Oenos B66	n/a	n/a
Bacteria	Leuconostoc Oenos 19	n/a	n/a
Bacteria	Leuconostoc Oenos 30	n/a	n/a
Bacteria	Leuconostoc Oenos 36	n/a	n/a
Bacteria	Leuconostoc Oenos 37D	n/a	n/a
Bacteria	Leuconostoc Oenos 7B	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20252	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20255	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20257	n/a	n/a
Bacteria	Leuconostoc Oenos Lc5x	n/a	n/a
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a	n/a
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Pseudomonas Putida BP25	Luria Bertani Agar	Headspace GC/MS	No
Bacteria	Pseudomonas Putida BP25R	TSB	Propak Q adsorbent trap/GC-MS
Fungi	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS
Bacteria	Escherichia Coli		GCMS DSQ	no
Bacteria	Serratia Proteamaculans 94	LB medium	SPME-GC/MS	No
Bacteria	Streptococcus Dysgalactiae	Milk	HS-SPME/GC-MS
Fungi	Chalaropsis Thielaviodes			no
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	Yes

5-methyl-2-propan-2-ylcyclohexan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Neomenthol

Racementhol

Fisherman's friend lozenges

Mentholum

NOOLISFMXDJSKH-UHFFFAOYSA-N

MENTHOL

Menthyl alcohol

Robitussin Cough Drops

Therapeutic mineral ice

d-Neomenthol

Mineral ice

dl-Menthol

AC1Q2QQM

2-Isopropyl-5-methylcyclohexanol

DL-Menthol, analytical standard

AC1L1B2E

ACMC-1BQW4

L7T10EIP3A

SCHEMBL4612

2-Isopropyl-5-methylcyclohexanol #

3-p-Menthol

K601

2-Isopropyl-5-methyl-cyclohexanol

Fisherman's friend lozenges (TN)

Menthol (USP)

Menthol [USP]

UNII-L7T10EIP3A

(?)-Menthol

dl-3-p-Menthanol

H2461

M0321

Menthol, 99%

AM81446

CHEMBL256087

LS-886

Menthol(-)

p-Menthan-3-ol

RL02685

RP22054

1-methyl-4-isopropyl-3-hydroxycyclohexane

19863P

CCRIS 9231

D04849

D04918

DSSTox_CID_805

AK111256

BBL009325

BT000185

DL-MENTHOL, CRYSTAL, USP

DR000160

DTXSID8029650

OR223322

OR240888

OR273366

STK802468

A808833

CHEBI:25187

L(-)-Menthol

RACEMIC MENTHOL U.S.P.

(-) menthol

(+) Menthol

(+)-Menthol

2-Isopropyl-5-methylcyclohexan-1-ol

4-Isopropyl-1-methylcyclohexan-3-ol

AN-19301

AN-19302

AN-19706

AN-20764

AN-24175

ANW-21459

D-p-Menthan-3-ol

DSSTox_GSID_29650

KB-78308

LS-57201

LS-89531

SC-01321

SC-54016

SC-84251

Caswell No. 540

DSSTox_RID_78794

MFCD00001484

(+)-Neo-menthol

AI3-08161

DB-063989

dl-Menthol (JP17)

KB-231063

ST24028056

TC-030785

TC-110204

5-Methyl-2-(1-methylethyl)cyclohexanol

AKOS000119740

AKOS016843634

EPA Pesticide Chemical Code 051601

I14-7371

J-500418

FT-0620596

FT-0625488

FT-0693479

FT-0695077

FT-0695078

FT-0695079

89-78-1

Tox21_200010

Tox21_303464

491-01-0

5-Methyl-2-(1-methylethyl)-cyclohexanol

Z1258992394

(+/-) menthol

(+/-)-Menthol

5-methyl-2-(propan-2-yl)cyclohexanol

1490-04-6

MCULE-3070949324

Menthol, SAJ special grade, >=98.0%

NCGC00159382-03

NCGC00159382-04

NCGC00159382-05

NCGC00159382-06

NCGC00257403-01

NCGC00257564-01

5-methyl-2-propan-2-yl-1-cyclohexanol

5-methyl-2-propan-2-ylcyclohexan-1-ol

EINECS 216-074-4

MENTHOL, (+)-neo-

Menthol, puriss., 99.0%

15356-70-4

20747-49-3

Cyclohexanol 5-methyl-2-(1-methylethyl)-

DL-Menthol, >=95%, FCC, FG

(+)-p-Menthan-3-ol

CAS-1490-04-6

EC 216-074-4

(DL)-5-methyl-2-(1-methylethyl)cyclohexanol

5-methyl-2-propan-2-yl-cyclohexan-1-ol

MolPort-000-849-729

Cyclohexanol, 5-methyl-2-(1-methylethyl)-

(1S,2R,5R)-2-isopropyl-5-methyl-cyclohexanol

5-methyl-2-(propan-2-yl)cyclohexan-1-ol

Menthol, trans-1,3,trans-1,4-

(+/-)-p-Menthan-3-ol

(1S,2R,5R)-(+)-Isomenthol

Menthol, (.+/-.)-

5-methyl-2-(1-methylethyl)cyclohexanol (1alpha, 2beta, 5alpha)

(1S, 2S, 5R)-(+)-Neomenthol

cis-1,3-trans-1,4-(+-)-menthol

cis-1 ,3-trans-1,4-(+-)-menthol

(+/-)-Menthol, racemic, >=98.0% (GC)

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5S)-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2R,5R)-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5R)-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2R,5S)-rel-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-

Cyclohexanol, 5-methyl-2-propyl-, (1S-(1-alpha,2-alpha,5-beta))-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1?,2?,5ss)]-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1?,2ss,5?)]-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1alpha,2beta,5alpha)-(+-)-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.alpha.,5.beta.)-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1?,2ss,5?)-(+/-)-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1R-(1.alpha.,2.alpha.,5.beta.)]-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,5.beta.)]-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.beta.,5.beta.)]-

Menthol solution, NMR reference standard, 30 wt. % in chloroform-d (99.8 atom % D), NMR tube size 5 mm x 8 in.

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-(.+/-.)-

Menthol solution, NMR reference standard, 50% in chloroform-d (99.8 atom % D), chromium(III) acetylacetonate 0.5 %, NMR tube size 5 mm x 8 in.

IUPAC name

5-methyl-2-propan-2-ylcyclohexan-1-ol

SMILES

CC1CCC(C(C1)O)C(C)C

Inchi

InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

Formula

C₁₀H₂₀O

PubChem ID

1254

Molweight

156.269

LogP

2.66

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for menthol is estimated as 2.6X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that menthol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 18 days(SRC). Menthol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Menthol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.7X10-3 mm Hg(SRC), determined from a fragment constant method(1).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 13, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of menthol can be estimated to be 88(SRC). According to a classification scheme(2), this estimated Koc value suggests that menthol is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 13, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Vapor Pressure

Pressure	Reference
7.67X10-3 mm Hg at 25 deg C (est)	US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of July 28, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

MS-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Carnobacterium Divergens 9P	n/a	Ercolini et al., 2009
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063	n/a	Dickschat et al., 2005_3
Bacteria	Pseudomonas Fragi 25P	n/a	Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a	Ercolini et al., 2009
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	Dickschat et al., 2005_5

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a

Hexanal

Mass-Spectra

Compound Details

Synonymous names

Capronaldehyde

Caproaldehyde

Hexanaldehyde

Hexylaldehyde

Kapronaldehyd

Hexaldehyde

JARKCYVAAOWBJS-UHFFFAOYSA-N

n-Caproylaldehyde

Caproic aldehyde

HEXANAL

Hexoic aldehyde

n-Caproaldehyde

n-Capronaldehyde

n-Hexylaldehyde

Hexyl aldehyde

n-Hexaldehyde

Caproaldehyde, Hexyl aldehyde

Hexanal, analytical standard

n-Caproic aldehyde

n-Hexanal

AC1Q2VPQ

1-hexanone

6-OXOHEXYL

Aldehyde C6

C6 aldehyde

1-Hexanal

Kapronaldehyd [Czech]

AC1L1LZ0

9DC2K31JJQ

ACMC-1BFR4

Aldehydes, C6

C6H12O

Hexanal (natural)

PubChem3077

Aldehyde C-6

E-2-hexanal

KSC353M9N

7134AH

hexan-1-al

n-C5H11CHO

NSC2596

SCHEMBL22263

UN1207

UNII-9DC2K31JJQ

CTK2F3696

Hexanal, 98%

HMDB05994

HSDB 560

WLN: VH5

CHEMBL280331

NE10466

RP18712

CCRIS 3219

n-HEXALDEHYDE, 98%

DTXSID2021604

FEMA Number 2557

LP094954

LP104070

LS-2339

NSC 2596

NSC-2596

OR012182

STL280331

UN 1207

A835388

CHEBI:88528

DSSTox_CID_1604

ZINC1641021

AN-23753

ANW-35172

CJ-05867

CJ-26448

DSSTox_GSID_21604

EBD3061058

SC-06151

BDBM50028824

DSSTox_RID_76231

LMFA06000109

MFCD00007027

ZINC01641021

AI3-15364

DB-054893

RTR-022440

TR-022440

AKOS009156478

J-660017

S14-1025

BRN 0506198

FEMA No. 2557

FT-0631290

FT-0669191

TRA-0203532

66-25-1

EN300-33498

Hexanal, natural, >=90%, FG

Hexanal, natural, >=95%, FG

Tox21_201933

Tox21_303342

CAS-66-25-1

Hexanal, >=97%, FCC, FG

Hexaldehyde [UN1207] [Flammable liquid]

NCGC00249137-01

NCGC00257270-01

NCGC00259482-01

EINECS 200-624-5

EC 200-624-5

Hexaldehyde [UN1207] [Flammable liquid]

MolPort-001-769-760

4-01-00-03296 (Beilstein Handbook Reference)

IUPAC name

hexanal

SMILES

CCCCCC=O

Inchi

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

Formula

C₆H₁₂O

PubChem ID

6184

Molweight

100.161

LogP

1.65

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Aldehydes

mVOC Specific Details

Volatilization

The Henry's Law constant for hexaldehyde is 2.13X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that hexaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 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 5 days(SRC). Hexaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 11.3 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)

Soil Adsorption

The Koc of hexaldehyde is estimated as 50(SRC), using a log Kow of 1.78(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that hexaldehyde is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 24 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 18, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
11.3 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989., p. 439

MS-Links

MS-MS Spectrum 2465 - Quattro_QQQ 40V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 21158

MS-MS Spectrum 2463 - Quattro_QQQ 10V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 6101 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 21160

MS-MS Spectrum 6100 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 6099 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 22711

MS-MS Spectrum 22709

MS-MS Spectrum 2464 - Quattro_QQQ 25V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 22710

MS-MS Spectrum 21159

1D-NMR-Links

1D NMR Spectrum 3265 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 2033 - Bruker 600 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Lactobacillus Rhamnosus CIRM1436	na	Domiati cheese	PogaÄiÄ‡ et al., 2016
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Fungi	Aspergillus Flavus NRRL 18543	n/a		Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 25347	n/a		Beck et al., 2012
Fungi	Aspergillus Niger NRRL 326	n/a		Beck et al., 2012
Fungi	Aspergillus Parasiticus NRRL 5862	n/a		Beck et al., 2012
Fungi	Fusarium Culmorum			Savelâ€™eva et al 2019
Fungi	Fusarium Fujikuroi			Brock et al. 2013
Fungi	Fusarium Graminearum 15AcDON	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON 1001ta	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON ZFR 29	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_4	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_9	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1002t	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 11791	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1509	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 8046	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL38369	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL6394	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 15	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 37	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 51	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 119	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 23	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 48	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_9	n/a		Busko et al., 2014
Fungi	Fusarium Solani			Takeuchi et al. 2012
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride			Hung et al., 2013
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Tuber Borchii	Aroma active compound in Tuber himalayense, Tuber indicum and Tuber sinense	na	Splivallo and Ebeler 2015
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
Fungi	Tuber Melanosporum	n/a		Splivallo et al., 2007
Fungi	Tuber Mesentericum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Lactobacillus Rhamnosus CIRM1436	curd-based broth medium	GC/MS	Yes
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Fungi	Aspergillus Flavus NRRL 18543	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Flavus NRRL 25347	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Niger NRRL 326	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Parasiticus NRRL 5862	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Fusarium Culmorum			no
Fungi	Fusarium Fujikuroi			no
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 119	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 23	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 48	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Solani			no
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Fungi	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Trichodema Viride	Malt extract	GC/MS
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	Yes
Fungi	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi	Tuber Borchii	na	SPME-GC/MS/O); GC-R	Yes
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Fungi	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

Methanedithione

Mass-Spectra

Compound Details

Synonymous names

Schwefelkohlenstoff

Carbondisulphide

Koolstofdisulfide

disulfidocarbon

Dithiocarbonic anhydride

Dithioxomethane

Kohlendisulfid

methanedithione

Sulfocarbonic anhydride

Sulphocarbonic anhydride

Carbon bisulfuret

Carbon bisulphide

Carbon disulphide

carbon-disulphide

Dithioxomethane #

Kohlendisulfid (schwefelkohlenstoff)

QGJOPFRUJISHPQ-UHFFFAOYSA-N

Weeviltox

Wegla dwusiarczek

Carbon bisulfide

CARBON DISULFIDE

Carbon sulphide

Koolstofdisulfide (zwavelkoolstof)

Carbon disulfide cation

Carbon-disulphide-

Schwefelkohlenstoff [German]

Solfuro di carbonio

Sulfure de carbone

Sulphuret of carbon

Weevil-Tox

AC1L1MBX

AC1Q7EYQ

Alcohol of sulfur

Carbon disulfide, ACS reagent

Carbon disulfide, CP

Kohlendisulfid (schwefelkohlenstoff) [German]

Wegla dwusiarczek [Polish]

HSDB 52

Koolstofdisulfide (zwavelkoolstof) [Dutch]

KSC377M2H

ACMC-20ali2

UN1131

C1955

Carbon disulfide, spectrophotometric grade, >=99%

Carbone (sulfure de)

Carbone (sulfuro di)

Carbonio (solfuro di)

CTK2H7623

Solfuro di carbonio [Italian]

RP18362

C19033

Carbon disulfide [BSI:ISO]

CCRIS 5570

RCRA waste number P022

S54S8B99E8

300030XA

Carbon disulfide, anhydrous, >=99%

Carbon sulfide (CS2)

CHEMBL1365180

DTXSID6023947

IN002279

LS-1657

OR261913

UN 1131

300030X

CHEBI:23012

DSSTox_CID_3947

NCI-C04591

Sulfure de carbone [ISO-French]

UNII-S54S8B99E8

AN-23840

DSSTox_GSID_23947

Caswell No. 162

DSSTox_RID_77238

AI3-08935

RTR-024207

TR-024207

AKOS009075983

Carbon disulfide solution, 5 M in THF

Carbonio (solfuro di) [Italian]

EPA Pesticide Chemical Code 016401

RCRA waste no. P022

BRN 1098293

Carbone (sulfure de) [French]

FT-0083177

FT-0623475

75-15-0

I14-19641

Tox21_111082

Tox21_201168

Carbon disulfide, ACS reagent, >=99.9%

CAS-75-15-0

Carbon disulfide, for HPLC, >=99.9%

Carbon disulfide, JIS special grade, >=99.0%

NCGC00091108-01

NCGC00091108-02

NCGC00258720-01

Carbon disulfide, SAJ first grade, >=98.0%

EINECS 200-843-6

12539-80-9

Carbon disulfide [UN1131] [Flammable liquid]

Carbon disulfide solution, 5000 mug/mL in methanol, analytical standard

Carbon disulfide solution, certified reference material, 5000 mug/mL in methanol

355120-85-3

Carbon disulfide, ReagentPlus(R), purified by redistillation, >=99.9%

MolPort-001-768-563

Carbon disulfide [UN1131] [Flammable liquid]

Carbon disulfide, p.a., 99.5%

Carbon disulfide, purum, >=99.0% (GC)

Carbon disulfide, ReagentPlus(R), low benzene, >=99.9%

Carbon disulfide, puriss., >=99.5% (GC)

Carbon-12C disulfide, 99.9 atom % 12C

Carbon disulfide, HPLC, 99.8% min. 1L

4-03-00-00395 (Beilstein Handbook Reference)

Carbon disulfide, puriss., low in benzene, >=99.5% (GC)

Carbon disulfide, puriss. p.a., >=99.9% (GC)

Carbon disulfide, for IR spectroscopy, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (GC)

IUPAC name

methanedithione

SMILES

C(=S)=S

Inchi

InChI=1S/CS2/c2-1-3

Formula

CS₂

PubChem ID

6348

Molweight

76.13

LogP

1.95

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Sulfides sulfur compounds

mVOC Specific Details

Volatilization

The Henry's Law constant for carbon disulfide is 1.44X10-2 atm-cu m/mole at 24 deg C(1). This Henry's Law constant indicates that carbon disulfide is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) (2) is approximately 2.6 hours(SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) (2)is approximately 3.5 days(SRC). Carbon disulfide's Henry's Law constant(1) indicates that volatilization from moist soil surfaces is expected to occur(SRC). The potential for volatilization of carbon disulfide from dry soil surfaces may exist(SRC) based upon the vapor pressure of 359 mm Hg(3).
Literature: (1) Elliot S; Atmos Environ 23: 1977-80 (1989) (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 1, Houston,TX: Gulf Pub Co (1994)

Soil Adsorption

The Koc of carbon disulfide is estimated as approximately 270(SRC), using a log Kow of 1.94(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that carbon disulfide is expected to have moderate mobility in soil(SRC). The avg adsorption of carbon disulfide after 10 minutes by 4 air-dried soils was 46% but only 12% by the same soils at 50% water-holding capacity(4). However, after 8 hr the rate of adsorption was greater by moist soil, but only when the soil was unsterilized(4). Further experiments suggest that this 'adsorption' in moist soils is the result of microbial action(4).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR (consult ed) Washington,DC: Amer Chem Soc p 3 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983) (4) Bremner JM, Banwart WL; Soil Biol Biochem 8: 79-83 (1976)

Vapor Pressure

Pressure	Reference
359 mm Hg at 25 deg C	Yaws CL; Handbook of Vapor Pressure, Vol 1, Houston,TX: Gulf Pub Co. (1994)

MS-Links

MS-MS Spectrum 137440

MS-MS Spectrum 137439

MS-MS Spectrum 77342

MS-MS Spectrum 77341

MS-MS Spectrum 137441

MS-MS Spectrum 77340

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Pseudomonas Putida	n/a		Schulz and Dickschat, 2007
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Fungi	Ogataea Pini	na	mycangia of Dendroctonus brevicomis	Davis et al., 2011
Bacteria	Pseudomonas Putida KT 2442	na	na	Schoeller et al., 1997

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Pseudomonas Putida	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Fungi	Ogataea Pini	MEA	GC/MS
Bacteria	Pseudomonas Putida KT 2442	AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid	GC-FID,GC/MS

3,7-dimethylocta-1,6-dien-3-ol

Mass-Spectra

Compound Details

Synonymous names

CDOSHBSSFJOMGT-UHFFFAOYSA-N

Linalool

Linanool

Linolool

Linalol

Linalool, primary pharmaceutical reference standard

LINALYL ALCOHOL

Natural Linalool

Phantol

allo-Ocimenol

beta-Linalool

Linalool, analytical standard

Howood Oil

p-Linalool

AC1L1MRY

AC1Q1NVD

AC1Q1NVE

Linalool ex orange oil

AC1Q2BP3

Linalool (natural)

Linalool ex ho oil

.beta.-Linalool

GTPL2469

KSC377K8J

LINALOOL EX BOIS DE ROSE

CHEMBL25306

NSC3789

SCHEMBL20316

(S)-Linalol

CTK2H7584

HSDB 645

L0048

Linalool, 97%

LINOLOOL (D)

AC-551

ACMC-209pf1

Linalool ex bois de rose oil

RP21877

C03985

CCRIS 3726

CCRIS 6557

HMS2268E18

Linalool, .beta.

Linalool, certified reference material, TraceCERT(R)

BBL027734

BC207603

BT000180

DTXSID7025502

FEMA Number 2635

LP067292

LS-1752

NSC 3789

NSC-3789

OR341488

SBB012353

ST069326

STL373777

( )-linalool

CHEBI:17580

DSSTox_CID_5502

AK-50127

AN-15757

AN-22986

ANW-37211

Caswell No. 526A

DSSTox_GSID_25502

FCH1115719

LS-97796

SC-74998

BB_NC-0123

DSSTox_RID_77812

MFCD00008906

AI3-00942

DB-062552

KB-179981

RTR-030706

TR-030706

WLN: 1U1XQ1&3UY1&1

( -)-Linalool

(+-)-Linalool

AKOS015901617

BB_NC-00123

EPA Pesticide Chemical Code 128838

Q-201306

2,7-octadiene-6-ol

3,6-octadien-3-ol

BRN 1721488

FEMA No. 2635

FT-0614785

MLS002152908

SMR000112394

78-70-6

I14-13929

2,7-dien-6-ol

3,6-dien-3-ol

Tox21_201658

Tox21_303037

(+/-) LINALOOL

Linalool, >=97%, FCC, FG

CAS-78-70-6

MCULE-2407576698

NCGC00091688-01

NCGC00091688-02

NCGC00091688-03

NCGC00091688-04

NCGC00257060-01

NCGC00259207-01

EINECS 201-134-4

EINECS 204-811-2

EINECS 245-083-6

11024-20-7

22564-99-4

LINALOOL, (+-)-

EC 201-134-4

MolPort-001-783-101

(.+/-.)-Linalool

2,6-Dimethyl-2,7-octadien-6-ol

2,6-Dimethyl-2,7-octadiene-6-ol

2,6-Dimethylocta-2,7-dien-6-ol

3,7-Dimethyl-1,6-octadien-3-ol

3,7-Dimethyl-1,6-octadien-3-ol|

3,7-Dimethylocta-1,6-dien-3-ol

dl-3,7-Dimethyl-3-hydroxy-1,6-octadiene

CU-01000013132-2

WLN: 1Y1&U3XQ1&1U1 -,-

1,6-Octadien-3-ol,3,7-Dimethyl-

3,7-dimethyl-octa-1,6-dien-3-ol

DL -3,7-Dimethyl-3-hydroxy-1,6-octadiene

1,6-Octadien-3-ol, 3,7-dimethyl-

2,7-Octadien-6-ol, 2,6-dimethyl-

0-01-00-00462 (Beilstein Handbook Reference)

(?)-3,7-Dimethyl-1,6-octadien-3-ol

(1)-3,7-Dimethyl-1,6-octadien-3-ol

1, 3,7-dimethyl-, (-)-

(+/-)-3,7-Dimethyl-3-hydroxy-1,6-octadiene

(+/-)-3,7-Dimethyl-1,6-octadien-3-ol

1,6-Octadien-3-ol, 3,7-dimethyl-, (R)-

1,6-Octadien-3-ol, 3,7-dimethyl-, (3R)-

1,6-Octadien-3-ol, 3,7-dimethyl-, (3S)-

1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, (-)-

IUPAC name

3,7-dimethylocta-1,6-dien-3-ol

SMILES

CC(=CCCC(C)(C=C)O)C

Inchi

InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3

Formula

C₁₀H₁₈O

PubChem ID

6549

Molweight

154.253

LogP

2.65

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes Alkenes Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for linalool is 2.15X10-5 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that linalool is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 54 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 20 days(SRC). Linalool's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Linalool exists as a liquid environmentally at standard temperature and pressure, therefore, it is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.159 mm Hg(3).
Literature: (1) Altschuh J et al; Chemosphere 39: 1871-87 (1999) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Li J et al; Environ International 24: 353-58 (1998)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of linalool can be estimated to be 75(SRC). According to a classification scheme(2), this estimated Koc value suggests that linalool is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 20, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.159 mm Hg at 23.5 deg C	Li J et al; Environ International 24: 353-358 (1998)

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Bacteria	Streptomyces Caviscabies	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Clitocybe Odora		France	Breheret et al. 1997
Fungi	Hydnum Repandum		France	Breheret et al. 1997
Fungi	Lactarius Salmonicolor		France	Breheret et al. 1997
Fungi	Lepista Nuda		France	Breheret et al. 1997
Fungi	Mycena Rosea		France	Breheret et al. 1997
Fungi	Paxillus Involutus MAJ	n/a		Mueller et al., 2013
Fungi	Paxillus Involutus NAU	n/a		Mueller et al., 2013
Fungi	Piptoporus Betulinus	na	Sachsenwald near Hamburg	RÃ¶secke et al., 2000
Fungi	Stropharia Rugosoannulata	n/a		Mueller et al., 2013
Fungi	Tricholoma Sulfureum		France	Breheret et al. 1997

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Streptomyces Caviscabies	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace ( using stir bar sorptive extraction )/ GC-MS
Fungi	Clitocybe Odora	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Hydnum Repandum	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Lactarius Salmonicolor	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Lepista Nuda	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Mycena Rosea	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Paxillus Involutus MAJ	Melin-Nor krans synthetic medium (modified)	Headspace ( using stir bar sorptive extraction )/ GC-MS
Fungi	Paxillus Involutus NAU	Melin-Nor krans synthetic medium (modified)	Headspace ( using stir bar sorptive extraction )/ GC-MS
Fungi	Piptoporus Betulinus	na	GC/MS	No
Fungi	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace ( using stir bar sorptive extraction )/ GC-MS
Fungi	Tricholoma Sulfureum	forest soil	solvent extraction, headspace, GCMS	no

4,6,6-trimethylbicyclo[3.1.1]hept-3-ene

Mass-Spectra

Compound Details

Synonymous names

Phosphosulfurized alpha-pinene

ALPHA-PINENEPOLYMER

alphapinene

GRWFGVWFFZKLTI-UHFFFAOYSA-N

Cyclic dexadiene

alpha-Pinene, phosphosulfurized

Pinene isomer

alpha pinene

ALPHA-PINENE

Sylvapine A

Acintene A

Acitene A

Wilt Pruf

Alpha Pinene PF

DL-ALPHA-PINENE

2-Pinene

PINENE, ALPHA

1R-alpha-Pinene

AC1L1N0D

alpha-pinene, pinene

alpha-Pinene(dextro)

1R-a-Pinene

.alpha.-Pinene

alpha-Pinene (natural)

NSC7727

pin-2-ene

UN2368

CCRIS 697

CTK5E7908

HMDB06525

HSDB 720

CHEMBL442565

NSC94522

NSC94523

PC 500

alpha [D] Pinene

alpha [L] Pinene

C09880

BT000143

DTXSID4026501

FEMA Number 2902

LS-2348

NSC 7727

NSC-7727

OR038360

OR246844

OR249294

Pinene, .alpha.

SBB060477

UN 2368

1R-.alpha.-Pinene

1S-.alpha.-Pinene

CHEBI:36740

DSSTox_CID_6501

AN-19420

AN-19426

AN-42193

DSSTox_GSID_26501

NSC-94522

NSC-94523

SC-18193

DSSTox_RID_78126

PINENE, ALPHA (D)

PINENE, ALPHA (L)

AI3-24594

ST51046656

AKOS000121239

Q-201582

(+)-a-Pinene

BRN 3194807

FEMA No. 2902

FT-0604379

FT-0604414

FT-0622197

FT-0698080

pin-2(3)-ene

(R)-.alpha.-Pinene

80-56-8

(+-)-alpha-pinene

Tox21_110996

Tox21_200108

Tox21_303385

1R-(+)-alpha-pinene

alpha-Pinene, phosphorus pentasulfide reaction product (4:1)

DL-Pin-2(3)-ene

CAS-80-56-8

1R-(+)-a-pinene

MCULE-3589656574

NCGC00090682-01

NCGC00090682-02

NCGC00257379-01

NCGC00257662-01

(+-)-2-pinene

(+/-)-alpha-Pinene

EINECS 201-291-9

EINECS 219-445-9

EINECS 267-032-7

25766-18-1

39388-04-0

39423-40-0

50815-61-7

53569-35-0

56833-58-0

57762-87-5

67762-73-6

68411-25-6

72510-05-5

102640-64-2

103657-08-5

459844-87-2

alpha-Pinene [UN2368] [Flammable liquid]

(+/-)-2-Pinene

MolPort-003-926-536

(1R)-(+)-a-Pinene

(+)-Pin-2(3)-ene

2,6-Trimethylbicyclo[3.1.1]-2-heptene

(.+/-.)-.alpha.-Pinene

2,6,6-Trimethylbicyclo(3.1.1)hept-2-ene

2,6,6-Trimethylbicyclo[3.1.1]-2-heptene

2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene

4,6,6-trimethylbicyclo[3.1.1]hept-3-ene

4,6,6-Trimethylbicyklo(3,1,1)hept-3-en

Bicyclo[3.1.1]hept-2-ene,6,6-trimethyl-

2,6-Trimethylbicyclo[3.1.1]-2-hept-2-ene

2,6,6-trimethyl-Bicyclo(3.1.1)hept-2-ene

2,6,6-trimethyl-bicyclo[3.1.1]hept-2-ene

2-Pinene, (1S,5S)-(-)-

2,6,6-Trimethyl bicyclo-(3,1,1)-2 heptene

Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl

Bicyclo[3.1.1]hept-2-ene,2,6,6-trimethyl-

2,6,6-Trimethylbicyclo(3.1.1)-2-hept-2-ene

4,6,6-Trimethylbicyklo(3,1,1)hept-3-en [Czech]

Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, phosphosulfurized

Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-

Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-

(1R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene

(1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene

Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, homopolymer

Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (1R)-

Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (1S)-

Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (.+/-.)-

IUPAC name

4,6,6-trimethylbicyclo[3.1.1]hept-3-ene

SMILES

CC1=CCC2CC1C2(C)C

Inchi

InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3

Formula

C₁₀H₁₆

PubChem ID

6654

Molweight

136.238

LogP

2.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes Alkenes Bicyclo

mVOC Specific Details

Volatilization

The Henry's Law constant for alpha-pinene is estimated as 0.29 atm-cu m/mole(SRC) derived from its vapor pressure, 4.75 mm Hg(1), and water solubility, 2.49 mg/L(2). This Henry's Law constant indicates that alpha-pinene 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). alpha-Pinene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of alpha-pinene from dry soil surfaces may exist based upon a vapor pressure of 4.75 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY, NY: Hemisphere Pub Corp (1989) (2) Li J, Perdue EM; Physicochemical properties of selected monoterpenes. Pre-print extended abstract, Presented before the Division of Environmental Chemistry, Amer. Chem. Soc., Anaheim, CA, April 2-7, 1995 (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Solubility

ALMOST INSOLUBLE IN PROPYLENE GLYCOL & GLYCERINE
Literature: Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 486
Literature: #Sol in alcohol, chloroform, ether, glacial acetic acid, fixed oils
Literature: Lewis, R.J. Sax's Dangerous Properties of Industrial Materials. 10th ed. Volumes 1-3 New York, NY: John Wiley & Sons Inc., 1999., p. 2970
Literature: #In water, 2.49 mg/L at 25 deg C
Literature: Li J, Perdue EM; Physicochemical Properties of Selected Monoterpenes. Pre-print Extended Abstract, Presented Before The Division of Environmental Chemistry, Amer Chem Soc, Anaheim, Ca: April 2-7 (1995)

Soil Adsorption

The Koc of alpha-pinene is estimated as 2,600(SRC), using a water solubility of 2.49 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that alpha-pinene is expected to have slight mobility in soil.
Literature: (1) Li J, Perdue EM; Physicochemical properties of selected monoterpenes. Pre-print extended abstract, Presented before the Division of Environmental Chemistry, Amer. Chem. Soc., Anaheim, CA, April 2-7, 1995 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
4.75 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 169227

MS-MS Spectrum 50069

MS-MS Spectrum 169229

MS-MS Spectrum 50067

MS-MS Spectrum 169228

MS-MS Spectrum 50068

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens FZB42		Agriculture University of Nanjing, China	Tahir et al. 2018
Bacteria	Bacillus Artrophaeus LSSC22		Agriculture University of Nanjing, China	Tahir et al. 2031
Bacteria	Burkholderia Sp. AD24	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Bacteria	Paenibacillus Sp. AD87	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Bacteria	Streptomyces Griseus Subsp. Griseus DSM 40236	na	soil	Wilkins, 1996
Fungi	Antrodia Cinnamomea ATCC 200183	na	na	Lu et al., 2014
Fungi	Aspergillus Fumigatus		compost	Fischer et al. 2045
Fungi	Cladosporium Cladosporiodes			Hedlund et al 1995
Fungi	Cladosporium Herbarum			Hedlund et al 1995
Fungi	Fomitopsis Pinicola	na	Germany	RÃ¶secke et al., 2000
Fungi	Ganoderma Lucidum	na	saprophytic on deciduous trees	Ziegenbein et al., 2006
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Spinulosum			Hedlund et al 1995
Fungi	Piptoporus Betulinus	na	Sachsenwald near Hamburg	RÃ¶secke et al., 2000
Fungi	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Ziegenbein et al., 2006
Bacteria	Calothrix Parietina PCC 6303	n/a		Hoeckelmann et al., 2004
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Mix Of Bacteria(Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Bacteria	Phormidium Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Rivularia Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Streptomyces Griseus	n/a		Schulz and Dickschat, 2007
Fungi	Agrocybe Aegerita		France	Breheret et al. 1997
Fungi	Amanita Ovoidea		France	Breheret et al. 1997
Fungi	Aspergillus Fumigatus Strain FGSC A1163			Heddergott et al. 2014
Fungi	Boletus Aestivalis		France	Breheret et al. 1997
Fungi	Cantharellus Cibarius		France	Breheret et al. 1997
Fungi	Cortinarius Cinnamomeus		France	Breheret et al. 1997
Fungi	Cystoderma Amianthinum		France	Breheret et al. 1997
Fungi	Cystoderma Carcharias		France	Breheret et al. 1997
Fungi	Fusarium Graminearum 15AcDON	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON 1001ta	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON ZFR 29	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_4	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_9	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1002t	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 11791	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1509	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 8046	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL38369	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL6394	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 15	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 37	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 51	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 119	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 23	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 48	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_9	n/a		Busko et al., 2014
Fungi	Gomphidius Glutinosus		France	Breheret et al. 1997
Fungi	Hydnum Repandum		France	Breheret et al. 1997
Fungi	Hygrophorus Agathosmus		France	Breheret et al. 1997
Fungi	Mycena Pura		France	Breheret et al. 1997
Fungi	Mycena Rosea		France	Breheret et al. 1997
Fungi	Suillus Luteus		France	Breheret et al. 1997
Fungi	Tricholoma Caligatum		France	Breheret et al. 1997
Fungi	Tricholoma Portentosum		France	Breheret et al. 1997
Fungi	Tricholoma Sulfureum		France	Breheret et al. 1997
Bacteria	Burkholderia Tropica MTo431	n/a		Tenorio-Salgado et al., 2013
Bacteria	Escherichia Coli MG1655			Bokinsky et al., 2011
Fungi	Tuber Magnatum	n/a	Italian geographical areas ( Marche, Border region area between Emilia Romagna and Marche)	Gioacchini et al., 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens FZB42	LB	SPME-GC-MS	no
Bacteria	Bacillus Artrophaeus LSSC22	LB	SPME-GC-MS	no
Bacteria	Burkholderia Sp. AD24	TSBA	GC-Q-TOF	no
Bacteria	Paenibacillus Sp. AD87	TSBA	GC-Q-TOF	no
Bacteria	Streptomyces Griseus Subsp. Griseus DSM 40236	Nutrient agar CM3	GC/MS
Fungi	Antrodia Cinnamomea ATCC 200183	PDA	GC/MS	Yes
Fungi	Aspergillus Fumigatus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Cladosporium Cladosporiodes		GC-MS	no
Fungi	Cladosporium Herbarum		GC-MS	no
Fungi	Fomitopsis Pinicola	na	GC/MS	No
Fungi	Ganoderma Lucidum	na	GC/MS	No
Fungi	Mortierella Isabellina		diethyl extraction, GC-MS	no
Fungi	Penicillium Commune Pitt	DG18	GC/MS
Fungi	Penicillium Spinulosum		GC-MS	no
Fungi	Piptoporus Betulinus	na	GC/MS	No
Fungi	Spongiporus Leucomallellus	na	GC/MS	No
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Mix Of Bacteria(Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Phormidium Sp.	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Rivularia Sp.	n/a	n/a
Bacteria	Streptomyces Griseus	n/a	n/a
Fungi	Agrocybe Aegerita	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Amanita Ovoidea	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Aspergillus Fumigatus Strain FGSC A1163	Brian`s broth, AMM, RPMI 1642	SPME / GC-MS
Fungi	Boletus Aestivalis	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Cantharellus Cibarius	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Cortinarius Cinnamomeus	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Cystoderma Amianthinum	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Cystoderma Carcharias	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 119	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 23	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 48	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Gomphidius Glutinosus	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Hydnum Repandum	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Hygrophorus Agathosmus	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Mycena Pura	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Mycena Rosea	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Suillus Luteus	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Tricholoma Caligatum	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Tricholoma Portentosum	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Tricholoma Sulfureum	forest soil	solvent extraction, headspace, GCMS	no
Bacteria	Burkholderia Tropica MTo431	Potato dextrose agar	Headspace trapping/ GC-MS
Bacteria	Escherichia Coli MG1655	Luria-Bertani (LB)
Fungi	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

2-ethylphenol

Mass-Spectra

Compound Details

Synonymous names

o-Hydroxyethylbenzene

ETHYLPHENOL

ortho-ethylphenol

IXQGCWUGDFDQMF-UHFFFAOYSA-N

Phlorol

Florol

o-Ethylphenol

2-phenethylalcohol

AC1Q2UBR

AC1L1NRS

JZ1

2-ETHYLPHENOL

1-ethylphenol

o-Ethyl phenol

PHENOL,ETHYL-

AC1Q2T5V

PubChem3871

2-Ethyl-phenol

2-ethyl phenol

ACMC-1CHE2

U021

KSC205O9N

Phenol, ethyl-

1-Ethyl-2-hydroxybenzene

Florol [Czech]

1-Hydroxy-2-ethylbenzene

SCHEMBL51108

E0160

CTK1A5796

SGCUT00114

UNII-C27Y543KVA component IXQGCWUGDFDQMF-UHFFFAOYSA-N

RP19476

BIDD:ER0661

NSC10112

CHEMBL321029

STR06133

HSDB 5267

355O0P4JU7

CCRIS 6038

C14385

A15993

Phenol, o-ethyl-

OR010954

LS-1904

DTXSID1022479

OR248714

1-ethyl-2-hydroxy-benzen

AK114273

UNII-355O0P4JU7

ZINC1706027

2-Ethylphenol, 99%

DSSTox_CID_2479

CHEBI:34275

Phenol, 2-ethyl-

SC-46756

AJ-30612

AN-17756

AN-24182

ANW-39417

CJ-06729

CJ-28837

NSC-10112

NSC 10112

KB-23780

DSSTox_GSID_22479

ZINC01706027

DSSTox_RID_76599

MFCD00002249

DB-021047

ST51054295

ST24040555

to_000008

RTR-033038

2-Ethylphenol, PESTANAL(R), analytical standard

TR-033038

AKOS000119353

J-509333

FT-0612290

BRN 1099397

4CH-024566

90-00-6

Benzene, 1-ethyl-2-hydroxy-

Tox21_202327

Tox21_302885

Z1262253000

CAS-90-00-6

NCGC00259876-01

MCULE-1491819809

NCGC00091780-01

NCGC00091780-02

NCGC00256439-01

EINECS 201-958-4

25429-37-2

MolPort-001-791-601

47721-EP2305625A1

47721-EP2311811A1

4-06-00-03011 (Beilstein Handbook Reference)

InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H

IUPAC name

2-ethylphenol

SMILES

CCC1=CC=CC=C1O

Inchi

InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3

Formula

C₈H₁₀O

PubChem ID

6997

Molweight

122.167

LogP

2.63

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for 2-ethylphenol is estimated as 4.6X10-6 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 0.153 mm Hg at 25 deg C(1), and water solubility, 5340 mg/L at 25 deg C(2). This value indicates that 2-ethylphenol will volatilize from water surfaces(3,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 9 days(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 68 days(3,SRC). 2-Ethylphenol's values for vapor pressure(1) and estimated Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil surfaces is possible, but is not likely to be a major fate process for this compound(SRC).
Literature: (1) Biddiscombe DP et al; J Chem Soc. pp. 5764-8 (1963) (2) Mueller M, Klein W; Chemosphere 25: 769-82 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Koc of 2-ethylphenol is estimated as approximately 530(SRC), using a measured log Kow of 2.47(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 2-ethylphenol has moderate to low mobility in soil(SRC).
Literature: (1) Hansch C, Leo AJ; Pomona College Medicinal Chemistry Project. Claremont, CA. Log P Database (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)

Vapor Pressure

Pressure	Reference
0.153 mm Hg at 25 deg C.	Biddiscombe DP et al; J Chem Soc pp. 5764-8 (1963)

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Carnobacterium Divergens 9P	n/a	Ercolini et al., 2009
Bacteria	Mix Of Bacteria(Serratia Proteamaculans 42M	n/a	Ercolini et al., 2009
Bacteria	Pseudomonas Fragi 25P	n/a	Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Mix Of Bacteria(Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a

2-methoxy-4-methylphenol

Mass-Spectra

Compound Details

Synonymous names

Homoguaiacol

Homocatechol monomethyl ether

Valspice

PETRWTHZSKVLRE-UHFFFAOYSA-N

Rohkcrsol

Creosol

Kreosol

p-Methylguaiacol

Cresolum drudum

4-Methylguaiacol

p-Creosol

W9GW1KZG6N

4-Methyl guaiacol

Nature 4-Methyl guaiacol

AC1Q46AW

AC1L1O3Y

UNII-W9GW1KZG6N

4-Hydroxy-3-methoxytoluene

3-Methoxy-4-hydroxytoluene

R585

Kreosol [German]

2-Hydroxy-5-methylanisole

KSC495C3R

4-Methyl-2-methoxyphenol

2-Methoxy-p-cresol

SCHEMBL92236

2-METHOXY-4-METHYLPHENOL

NSC4969

CTK3J5138

M0114

ACMC-209rm9

2-Methoxy-4-methylphenol, analytical standard

2-Methoxy-4-cresol

NSC 4969

CHEMBL3182715

NSC-4969

OR000832

SBB008258

2-methoxy-4-methyl-phenol

2-methoxy-4-methyl phenol

DTXSID6047105

FR-1124

M-5048

ZINC3875629

CHEBI:89886

AK-75601

1-Hydroxy-2-methoxy-4-methylbenzene

2-2-Methoxy-4-methylphenol

ST2410076

SC-15288

4-Hydroxy-3-methoxy-1-methylbenzene

AJ-46447

AN-24263

ANW-40063

LS-55413

CJ-11016

KB-24889

DSSTox_GSID_47105

DSSTox_CID_27105

DSSTox_RID_82115

MFCD00002378

ZINC03875629

RTR-029283

TR-029283

Phenol, 4-methyl-2-methoxy

p-Cresol, 2-methoxy-

ST50828305

AI3-15891

2-Methoxy-4-methylphenol (Methyl guaiacol)

I01-2278

Q-100894

AKOS000120520

FEMA No. 2671

FT-0612795

2-Methoxy-4-methylphenol, >=98%

BRN 1862340

93-51-6

Phenol, 3-methoxy-4-methyl-

Tox21_302681

Phenol, 2-methoxy-4-methyl-

AZ0001-0503

F0001-2237

CAS-93-51-6

NCGC00256731-01

MCULE-1126785638

EINECS 202-252-9

2-Methoxy-4-methylphenol, >=98%, FG

MolPort-001-770-303

2-Methoxy-4-methylphenol, natural, 97%, FG

InChI=1/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H

IUPAC name

2-methoxy-4-methylphenol

SMILES

CC1=CC(=C(C=C1)O)OC

Inchi

InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3

Formula

C₈H₁₀O₂

PubChem ID

7144

Molweight

138.166

LogP

2.03

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Alcohols Ethers

mVOC Specific Details

MS-Links

MS-MS Spectrum 150951

MS-MS Spectrum 88258

MS-MS Spectrum 150953

MS-MS Spectrum 88257

MS-MS Spectrum 150952

MS-MS Spectrum 88259

1D-NMR-Links

1D NMR Spectrum 4287

1D NMR Spectrum 3999

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Carnobacterium Divergens 9P	n/a	Ercolini et al., 2009
Bacteria	Pseudomonas Fragi 25P	n/a	Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a	Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a

1,2-xylene

Mass-Spectra

Compound Details

Synonymous names

ortho-dimethylbenzene

orthoxylene

CTQNGGLPUBDAKN-UHFFFAOYSA-N

o-Dimethylbenzene

dimethyl-benzene

o-Methyltoluene

Ortho-Xylene

OXE

Xylenes ACS

2-Methyltoluene

o-Xylenes

AC1L1OBD

O-XYLENE

o-Xylene, Spectrophotometric Grade

o-Xylol

Xylene mixture of isomers

2-Xylene

m,p-Xylene

o-Xylene, analytical standard

1,2-Dimethylbenzene

1,2-Dimethylbenzol

Benzene, dimethyl-, chloromethylated

188l

KSC174O2H

Xylene, o-isomer

CHEMBL45005

Benzene, o-dimethyl-

CCRIS 905

CTK0H4723

HSDB 134

o-Xylene, HPLC Grade

S0650

1,2-Xylene

3,4-Xylene

ACMC-209rz0

BENZENE,1,2-DIMETHYL

NSC60920

o-Xylene, secondary standard traceable to NIST

Xylene, o-

bmse000526

C07212

Z2474E14QP

ZINC968282

DTXSID3021807

LS-1976

OR000301

OR245567

OR248479

OR380402

OR380403

SBB040816

STL264206

ZB015548

CHEBI:28063

DSSTox_CID_1807

o-XYLENE- D10

UNII-Z2474E14QP

AN-24318

AN-49093

ANW-40522

DSSTox_GSID_21807

METHYL,(2-METHYLPHENYL)-

NSC 60920

NSC-60920

o-Xylene, spectrophotometric grade, 98%

BDBM50008560

DSSTox_RID_76340

MFCD00008519

O-XYLENE-ALPHA,ALPHA,ALPHA,ALPHA',ALPHA',ALPHA'-D6

WLN: 1R B1

ZINC00968282

AI3-08197

RTR-033017

ST50214390

TR-004510

TR-033017

AKOS000269058

I01-4412

I01-8965

o-Xylene, anhydrous, 97%

Benzene, 1,2-dimethyl-

FT-0645147

FT-0688168

95-47-6

o-Xylene, for synthesis, 98%

Tox21_200658

F1908-0112

CAS-95-47-6

o-Xylene, for HPLC, 98%

MCULE-2208963094

NCGC00091662-01

NCGC00091662-02

NCGC00091662-03

NCGC00258212-01

EINECS 202-422-2

o-Xylene, reagent grade, >=98.0%

68411-84-7

849-EP2269975A2

849-EP2269977A2

849-EP2269986A1

849-EP2269988A2

849-EP2269989A1

849-EP2269990A1

849-EP2269993A1

849-EP2269997A2

849-EP2270113A1

849-EP2270114A1

849-EP2272516A2

849-EP2272537A2

849-EP2272813A2

849-EP2272822A1

849-EP2272830A1

849-EP2272832A1

849-EP2272841A1

849-EP2272849A1

849-EP2272935A1

849-EP2274983A1

849-EP2275105A1

849-EP2275395A2

849-EP2275403A1

849-EP2275404A1

849-EP2275407A1

849-EP2275409A1

849-EP2275410A1

849-EP2275411A2

849-EP2275414A1

849-EP2275415A2

849-EP2275427A1

849-EP2275469A1

849-EP2277848A1

849-EP2277858A1

849-EP2277865A1

849-EP2277871A1

849-EP2277878A1

849-EP2279750A1

849-EP2280000A1

849-EP2280001A1

849-EP2280005A1

849-EP2280009A1

849-EP2280011A1

849-EP2281810A1

849-EP2281812A1

849-EP2281816A1

849-EP2281818A1

849-EP2281821A1

849-EP2284159A1

849-EP2284160A1

849-EP2284165A1

849-EP2284174A1

849-EP2284920A1

849-EP2286811A1

849-EP2287141A1

849-EP2287152A2

849-EP2287159A1

849-EP2287167A1

849-EP2287940A1

849-EP2289509A2

849-EP2289868A1

849-EP2289876A1

849-EP2289884A1

849-EP2289887A2

849-EP2289888A2

849-EP2289896A1

849-EP2289965A1

849-EP2292227A2

849-EP2292586A2

849-EP2292592A1

849-EP2292593A2

849-EP2292597A1

849-EP2292599A1

849-EP2292606A1

849-EP2292609A1

849-EP2292612A2

849-EP2292624A1

849-EP2295406A1

849-EP2295409A1

849-EP2295412A1

849-EP2295413A1

849-EP2295414A1

849-EP2295421A1

849-EP2295425A1

849-EP2295426A1

849-EP2295427A1

849-EP2295433A2

849-EP2295437A1

849-EP2295438A1

849-EP2298731A1

849-EP2298744A2

849-EP2298747A1

849-EP2298750A1

849-EP2298756A1

849-EP2298763A1

849-EP2298766A1

849-EP2298767A1

849-EP2298768A1

849-EP2298770A1

849-EP2298775A1

849-EP2298777A2

849-EP2298828A1

849-EP2301922A1

849-EP2301924A1

849-EP2301925A1

849-EP2301928A1

849-EP2301934A1

849-EP2301936A1

849-EP2301983A1

849-EP2305625A1

849-EP2305640A2

849-EP2305641A1

849-EP2305642A2

849-EP2305649A1

849-EP2305651A1

849-EP2305655A2

849-EP2305658A1

849-EP2305667A2

849-EP2305668A1

849-EP2305672A1

849-EP2305676A1

849-EP2305677A1

849-EP2305685A1

849-EP2305686A1

849-EP2308471A1

849-EP2308562A2

849-EP2308838A1

849-EP2308840A1

849-EP2308844A2

849-EP2308845A2

849-EP2308846A2

849-EP2308849A1

849-EP2308850A1

849-EP2308853A1

849-EP2308854A1

849-EP2308857A1

849-EP2308858A1

849-EP2308869A1

849-EP2308877A1

849-EP2308926A1

849-EP2309564A1

849-EP2311801A1

849-EP2311802A1

849-EP2311803A1

849-EP2311804A2

849-EP2311808A1

849-EP2311810A1

849-EP2311813A1

849-EP2311815A1

849-EP2311816A1

849-EP2311817A1

849-EP2311826A2

849-EP2311829A1

849-EP2311830A1

849-EP2314558A1

849-EP2314579A1

849-EP2314583A1

849-EP2314584A1

849-EP2314586A1

849-EP2314587A1

849-EP2315502A1

849-EP2316832A1

849-EP2316833A1

849-EP2316836A1

849-EP2371795A1

849-EP2371797A1

849-EP2371798A1

849-EP2371800A1

849-EP2371804A1

849-EP2371805A1

849-EP2371810A1

849-EP2371814A1

849-EP2371831A1

849-EP2374783A1

849-EP2374895A1

849-EP2377841A1

849-EP2377845A1

849-EP2377847A1

849-EP2380568A1

849-EP2380873A1

o-Xylene, 99% 100ml

o-Xylene, SAJ special grade, >=98.5%

MolPort-016-899-217

o-Xylene [UN1307] [Flammable liquid]

15074-EP2272813A2

15074-EP2275395A2

15074-EP2316832A1

15074-EP2316833A1

15074-EP2380867A1

15075-EP2272813A2

15075-EP2275395A2

15075-EP2316832A1

15075-EP2316833A1

28308-EP2272813A2

28308-EP2275395A2

28308-EP2280005A1

28308-EP2289884A1

28308-EP2298738A1

28308-EP2305625A1

28308-EP2309584A1

28308-EP2314577A1

28308-EP2371831A1

28308-EP2380568A1

77824-EP2272846A1

77824-EP2275422A1

77824-EP2277868A1

77824-EP2277869A1

77824-EP2277870A1

77824-EP2292608A1

77824-EP2295436A1

77824-EP2298076A1

77824-EP2298077A1

77824-EP2298749A1

77824-EP2298762A2

77824-EP2298769A1

77824-EP2301353A1

77824-EP2305031A1

77824-EP2305034A1

77824-EP2305035A1

77824-EP2308866A1

77824-EP2371823A1

77824-EP2374791A1

o-Xylene [UN1307] [Flammable liquid]

o-Xylene, puriss. p.a., >=99.0% (GC)

InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H

IUPAC name

1,2-xylene

SMILES

CC1=CC=CC=C1C

Inchi

InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3

Formula

C₆H₄(CH₃)₂

PubChem ID

7237

Molweight

106.168

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids alkylbenzenes

mVOC Specific Details

Volatilization

The Henry's Law constant for 2-xylene has been measured as 5.18X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 2-xylene 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 3.2 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 4.1 days(SRC). 2-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.65 mm Hg at 25 deg C(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 18: 1111-230 (1982) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. New York, NY: Hemisphere Pub Corp (1996)

Soil Adsorption

Koc values measured for 2-xylene in various soils (% organic matter) were 24 in Wendover silty clay (16.2%), 26 in Vaudreil sand loam (10.0%), 68 in St. Thomas sand (3.1%), and 138 in Grimsby silt loam (1.0%)(1). Batch adsorption tests, using three solid sandy aquifer materials gave a Koc of 129(2). The Koc for 2-xylene in surface sediments collected from the central Tamar estuary in the UK was 25.4(3). The Koc values for 2-xylene in two river sediments (% organic matter 6.5-16.9 wt%) was 209 and 251, respectively(4). According to a classification scheme(5), these measured Koc values suggests that 2-xylene is expected to have very high to moderate mobility in soil. Using OECD Guideline 121 (estimating Koc via HPLC), the Koc of 2-xylene was estimated to be 537(6). Concentration enhancement has been observed for 2-xylene in a dune-infiltration project on the Rhine River(7); however, no 2-xylene reached groundwater under a rapid infiltration site(8). The log Koc for 2-xylene in coal sediment (% organic matter 52 wt%) was 2.40(4).
Literature: (1) Nathwani JS, Phillip CR; Chemosphere 6: 157-62 (1977) (2) Abdul AS, Gibson TL, Rai DN; S Haz Waste Haz Mat 4: 211-22 (1987) (3) Vowles PD, Mantoura RFC; Chemosphere 16: 109-16 (1987) (4) Kopinke FD et al; Environ Sci Technol 29: 941-50 (1995) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) ECHA; Search for Chemicals. o-Xylene (CAS 95-47-6) Registered Substances Dossier. European Chemical Agency. Available from, as of June 20, 2015: http://echa.europa.eu/ (7) Piet GJ et al; Quality of groundwater. Van Dwjvenbooden W et al, eds; Studies in Environ Sci 17: 557-64 (1981) (8) Tomson MB et al; Water Res 15: 1109-16 (1981)

Vapor Pressure

Pressure	Reference
6.65 mm Hg at 25 deg C /extrapolated/	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. New York, NY: Hemisphere Pub Corp (1996)

MS-Links

MS-MS Spectrum 118772

MS-MS Spectrum 62106

MS-MS Spectrum 62108

MS-MS Spectrum 118770

MS-MS Spectrum 118771

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Serratia Spp. B675	n/a	n/a
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi	Paecilomyces Variotii Bain	DG18,MEA	GC/MS
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a

Ethyl Octanoate

Mass-Spectra

Compound Details

Synonymous names

Ethylcaprylate

YYZUSRORWSJGET-UHFFFAOYSA-N

Ethyl caprylate

ETHYL OCTANOATE

Caprylic acid ethylester

Ethyl octoate

Ethyl octylate

Ethyl octanoate, analytical reference material

octanoic acid ethyl

Caprylic acid ethyl ester

Ethyl n-octanoate

octanoic acid ethyl ester

AC1L1PKR

SCHEMBL454

Ethyl ester of octanoic acid

octanoic acid ethyl ester;

Octanoic acid, ethyl ester

n-Octanoic Acid Ethyl Ester

n-Caprylic acid ethyl ester

Ethyl octanoate (natural)

KSC175O5J

NSC8898

CTK0H5754

O0030

NE10664

ACMC-2098ja

C12292

WLN: 7VO2

81C5MOP582

LP001581

Jsp000577

LS-2744

NSC 8898

NSC-8898

DTXSID8051542

SBB061059

UNII-81C5MOP582

ZINC1648316

A801420

CHEBI:87426

DSSTox_GSID_51542

EBD2205436

ANW-15332

AN-22425

TRA0002297

MFCD00009552

LMFA07010447

DSSTox_CID_30094

TR-001246

ST51047128

RTR-001246

DB-040685

AI3-01977

AKOS000120258

J-001572

I14-2586

FT-0631592

BRN 1754470

FEMA No. 2449

Z794499482

Ethyl octanoate, ReagentPlus(R), >=99%

Tox21_303730

106-32-1

Ethyl octanoate, >=98%, FCC, FG

MCULE-2970505348

NCGC00357039-01

Ethyl caprylate, 99% 100g

Ethyl octanoate, Vetec(TM) reagent grade, 98%

CAS-106-32-1

EINECS 203-385-5

Ethyl octanoate, natural, >=98%, FCC, FG

MolPort-003-925-938

WE(2:0/8:0)

IUPAC name

ethyl octanoate

SMILES

CCCCCCCC(=O)OCC

Inchi

InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3

Formula

C₁₀H₂₀O₂

PubChem ID

7799

Molweight

172.268

LogP

3.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Esters

mVOC Specific Details

MS-Links

MS-MS Spectrum 60081

MS-MS Spectrum 60082

MS-MS Spectrum 116347

MS-MS Spectrum 116348

MS-MS Spectrum 60083

MS-MS Spectrum 116346

1D-NMR-Links

1D NMR Spectrum 4544

1D NMR Spectrum 4426

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Azospirillum Brasilense Cd	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Escherichia Coli DH5a	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Escherichia Coli ATCC15547		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Lactobacillus Fermentum LSL 205	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Saccharomyces Cerevisiae CR1	control citrus black spot disease	fermentation processes	Toffano et al. 2017

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Escherichia Coli DH5a	TSA	SPME-GC	no
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Escherichia Coli ATCC15547	TS broth	GC-MS Super Q	no
Bacteria	Escherichia Sp.	n/a	n/a
Bacteria	Lactobacillus Fermentum LSL 205	curd-based broth medium	GC/MS	Yes
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Saccharomyces Cerevisiae CR1	YEPDA	GC/MS	no

1,4-xylene

Mass-Spectra

Compound Details

Synonymous names

paraxylene

Scintillar

p-Dimethylbenzene

URLKBWYHVLBVBO-UHFFFAOYSA-N

Chromar

Dimethylbenzene,coking by-products

p-Methyltoluene

Solvent xylene

Para-Xylene

PXY

4-Methyltoluene

p-Xylenes

AC1L1PLL

AC1Q2QRE

P-XYLENE

p-Xylol

ACMC-1BROJ

Xylene,coking b

4-Xylene

p-Xylene, analytical standard

ScintiLene™ Cocktail

1,4-Dimethylbenzene

1,4-Dimethylbenzol

187l

KSC175S8L

Xylene, p-isomer

CHEMBL31561

6WAC1O477V

Benzene, p-dimethyl-

CCRIS 910

CTK0H5985

HSDB 136

S0649

1,4-dimethyl benzene

1,4-Xylene

AS00254

BENZENE,1,4-DIMETHYL

LS-397

NSC72419

RL01514

RP18866

Xylene, p-

A18069

bmse000834

C06756

LTBB002309

p-Xylene-13C8

p-Xylene, pharmaceutical secondary standard; traceable to USP

UNII-6WAC1O477V

ZINC968254

DTXSID2021868

OR000302

OR198617

OR198618

OR245569

OR271024

STL264212

ZB015532

CHEBI:27417

DSSTox_CID_1868

p-XYLENE- D10

AN-22433

ANW-15345

CJ-04643

DSSTox_GSID_21868

LABOTEST-BB LTBB002309

METHYL,(4-METHYLPHENYL)-

NSC 72419

NSC-72419

SC-65191

SC-79143

TRA0007876

Aromatic hydrocarbons, C8, o-xylene-lean

BDBM50008567

DSSTox_RID_76374

MFCD00008556

WLN: 1R D1

ZINC00968254

AI3-52255

p-Xylene, anhydrous, >=99%

TC-104090

TR-001252

AKOS000121124

I01-9720

J-001588

J-524068

1,4-Dimethylcyclohexane, mixture of cis and trans

Benzene, 1,4-dimethyl-

FT-0689271

p-Xylene, for synthesis, 99%

Tox21_201113

106-42-3

F0001-0120

p-Xylene, for HPLC, >=99%

Benzene, 1,4-dimethyl-, oxidized

MCULE-3769448716

NCGC00091661-01

NCGC00091661-02

NCGC00258665-01

p-Xylene, ReagentPlus(R), 99%

CAS-106-42-3

EINECS 203-396-5

68411-39-2

68650-36-2

p-Xylene, 99% 100ml

p-Xylene, SAJ special grade, >=99.0%

MolPort-001-783-900

p-Xylene, SAJ first grade, >=99.0%

p-Xylene [UN1307] [Flammable liquid]

28306-EP2270003A1

28306-EP2277867A2

28306-EP2280003A2

28306-EP2289896A1

28306-EP2301918A1

28306-EP2305825A1

28306-EP2309584A1

28306-EP2314577A1

28306-EP2380568A1

p-Xylene [UN1307] [Flammable liquid]

p-Xylene, purum, >=98.0% (GC)

p-Xylene, puriss. p.a., >=99.0% (GC)

InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H

IUPAC name

1,4-xylene

SMILES

CC1=CC=C(C=C1)C

Inchi

InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

Formula

C₆H₄(CH₃)₂

PubChem ID

7809

Molweight

106.168

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids alkylbenzenes

mVOC Specific Details

Volatilization

The Henry's Law constant for 4-xylene is measured as 6.90X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 4-xylene 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 3.1 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 4.1 days(SRC). 4-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 4-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.84 mm Hg(3).
Literature: (1) Foster P et al; Fresen Environ Bull 3: 318-323 (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)

Soil Adsorption

Koc values of 246 and 540 have been measured for 4-xylene in silt and sandy loam soils respectively(1). A Koc value of 204 was measured for 4-xylene using sandy aquifer materials(2). A median experimental Koc value of 295 has also been reported(3). According to a classification scheme(4), these Koc values suggest that 4-xylene is expected to have moderate to low mobility in soil. A soil leaching column study estimated a 4-xylene Koc of 331 using a chromatographic methodology(5). Another soil column leaching study estimated a Koc range of 118-298 based on HPLC measurement(6).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-558 (1992) (2) Abdul AS et al; Hazard Waste & Hazard Mater 4: 211-22 (1987) (3) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Xu F et al; J Environ Qual 30: 1618-1623 (2001) (6) ECHA; Search for Chemicals. p-Xylene (CAS 106-42-3) Registered Substances Dossier. European Chemical Agency; Available from, as of June 27, 2016: http://echa.europa.eu/

Vapor Pressure

Pressure	Reference
8.84 mm Hg at 25 deg C	Chao J et al; J Phys Chem Ref Data 12: 1033-66 (1983)

MS-Links

MS-MS Spectrum 118341

MS-MS Spectrum 61751

MS-MS Spectrum 118343

MS-MS Spectrum 118342

MS-MS Spectrum 61750

MS-MS Spectrum 61749

1D-NMR-Links

1D NMR Spectrum 2088 - JEOL 300 MHz 1H NMR

1D NMR Spectrum 2782 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Bacteria	Azospirillum Brasilense Cd	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Escherichia Coli DH5a	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Burkholderia Tropica MTo431	n/a		Tenorio-Salgado et al., 2013
Fungi	Fusarium Graminearum 15AcDON	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON 1001ta	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON ZFR 29	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_4	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_9	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1002t	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 11791	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1509	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 8046	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL38369	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL6394	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 15	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 37	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 51	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 119	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 23	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 48	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_9	n/a		Busko et al., 2014
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Escherichia Coli DH5a	TSA	SPME-GC	no
Bacteria	Burkholderia Tropica MTo431	Potato dextrose agar	Headspace trapping/ GC-MS
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 119	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 23	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 48	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Paecilomyces Variotii Bain	DG18,MEA	GC/MS
Fungi	Trichodema Pseudokoningii	Malt extract	GC/MS
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a

Propane-1-thiol

Mass-Spectra

Compound Details

Synonymous names

propylmercaptan

Propanethiol

Propanethiols

propanthiol

Propylthiol

n-Propylmercaptan

SUVIGLJNEAMWEG-UHFFFAOYSA-N

Thiopropyl alcohol

PROPYL MERCAPTAN

propane thiol

n-Propylthiol

n-propanethiol

1-Propylmercaptan

n-Thiopropyl alcohol

1-Mercaptopropane

n-Propyl mercaptan

Propyl mercaptan, analytical standard

NPM™

1-Propanethiol

1-propylthiol

1-propanthiol

AC1Q7GOX

Mercaptan C3

AC1L1POU

3-Mercaptopropyl Silica Gel

1-Propyl mercaptan

Propane-1-thiol

1-propane thiol

1-propyl thiol

KSC176I9H

n-C3H7SH

Propyl mercaptan, >=98%

UN2402

M1979

CTK0H6493

4AB0N08V2H

P0488

ZINC897490

LTBB002964

UNII-4AB0N08V2H

HSDB 1037

C08390

CCRIS 1246

CHEBI:8473

DTXSID5026750

OR000158

OR273946

CHEMBL1236818

LS-3076

Jsp000626

1-Propanethiol, 99%

A801560

ACMC-2098n6

SC-91751

AN-22461

ANW-15472

TRA0025519

KB-13187

MFCD00004900

TR-001374

RTR-001374

I09-0183

J-001693

AKOS000121933

ZINC112983710

FT-0625298

FT-0608279

FT-0695249

FEMA No. 3521

BRN 1696860

107-03-9

F8880-8482

MCULE-8267649092

1-Propanethiol, natural, >=98%, FG

EINECS 203-455-5

79869-58-2

51285-52-0

Propanethiols [UN2402] [Flammable liquid]

MolPort-001-782-697

6898-84-6 (hydrochloride salt)

135302-EP2274983A1

135120-EP2280000A1

135120-EP2292228A1

135302-EP2292228A1

146588-EP2292597A1

146588-EP2377849A2

4-01-00-01449 (Beilstein Handbook Reference)

InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H

1-PROPANETHIOL 3 3'-[[2 2-BIS[(3-MERCAPTOPROPOXY)METHYL]-1 3-PROPANEDIYL]BIS(OXY)]BIS-

IUPAC name

propane-1-thiol

SMILES

CCCS

Inchi

InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3

Formula

C₃H₈S

PubChem ID

7848

Molweight

76.16

LogP

1.61

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Thiols sulfur compounds

mVOC Specific Details

Volatilization

The Henry's Law constant for propyl mercaptan is 4.08X10-3 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that propyl mercaptan 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 2.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3.5 days(SRC). Propyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Propyl mercaptan is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 154 mm Hg(3).
Literature: (1) Przyjazny A et al; J Chromatog 280: 249-260 (1983) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub Corp. 4 vol (1989)

Soil Adsorption

The Koc of propyl mercaptan is estimated as 230(SRC), using a log Kow of 1.81(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propyl mercaptan is expected to have moderate mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 7 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
154.2 mm Hg at 25 deg C /Extrapolated/	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 111916

MS-MS Spectrum 111915

MS-MS Spectrum 111917

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a

Ethyl Decanoate

Mass-Spectra

Compound Details

Synonymous names

RGXWDWUGBIJHDO-UHFFFAOYSA-N

ETHYL DECANOATE

Ethyl caprinate

Ethyl decylate

Ethyl caprate

Ethyl decanoate, analytical standard

Decanoic acid ethyl

Ethyl n-decanoate

Decanoic Acid Ethyl Ester

Capric acid ethyl ester

Ethyl ester of Decanoic acid

GY39FB86UO

Decanoic acid, ethyl ester

Capric acid, ethyl ester

Ethyl decanoate (natural)

KSC178Q1B

M411

n-Capric acid ethyl ester

AC1L1Q59

NSC8909

UNII-GY39FB86UO

D0022

CTK0H8810

RP17488

SCHEMBL116995

WLN: 9VO2

Jsp000801

NSC-8909

AK114201

SBB061060

LP005679

DTXSID0044363

LS-2720

CHEMBL3184829

NSC 8909

ZINC1648324

A802183

ACMC-20995x

CHEBI:87430

ANW-16147

AN-22601

DSSTox_GSID_44363

KB-51528

LMFA07010455

DSSTox_RID_80171

MFCD00009581

DSSTox_CID_24363

TR-002146

ST51047129

ST24030680

AI3-01976

RTR-002146

AKOS009158697

I14-2579

W-108688

TRA-0206045

FEMA No. 2432

BRN 1762128

FT-0626169

Ethyl decanoate, ReagentPlus(R), >=99%

Tox21_301180

110-38-3

Ethyl decanoate, >=98%, FCC, FG

NCGC00255078-01

NCGC00248319-01

MCULE-9201389917

CAS-110-38-3

EINECS 203-761-9

Ethyl decanoate, Vetec(TM) reagent grade, 98%

Ethyl decanoate, natural, >=98%, FCC, FG

MolPort-003-926-589

WE(2:0/10:0)

IUPAC name

ethyl decanoate

SMILES

CCCCCCCCCC(=O)OCC

Inchi

InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3

Formula

C₁₂H₂₄O₂

PubChem ID

8048

Molweight

200.322

LogP

4.09

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Esters

mVOC Specific Details

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Azospirillum Brasilense Cd	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Bacteria	Lactobacillus Fermentum LSL 205	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Lactobacillus Fermentum LSL 205	curd-based broth medium	GC/MS	Yes
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes

3,7-dimethyloct-6-enyl Acetate

Mass-Spectra

Compound Details

Synonymous names

Citronellyl ethanoate

Citronellol acetate

CitronellyI acetate

Citronellyl acetate

Cephreine

Citronellyl Extra

JOZKFWLRHCDGJA-UHFFFAOYSA-N

beta-citronellol acetate

beta-Citronellyl acetate

Acetic acid citronellyl

Citronellyl acetate, analytical standard

b-citronellyl acetate

Natural rhodinol, acetylated

Acetic acid, citronellyl ester

Ctronellyl acetate (natural)

AC1L1S4Y

.beta.-Citronellyl acetate

ACMC-1B6AI

KSC204E3B

AC1Q66K6

7556AA

NSC4893

CTK1A4230

.beta.-Citronellol, acetate

SCHEMBL157075

C12298

DTXSID5051739

AK114232

CHEMBL1453648

NSC-4893

NSC 4893

LS-2636

LP002951

Jsp002879

CHEBI:70478

WLN: 1Y1&U3Y1&WOV1

AN-23316

ANW-21300

BDBM50037054

C-58177

MFCD00015039

3,7-dimethyloct-6-enyl acetate

3,7-Dimethyl-6-octenyl acetate

KB-234376

RTR-006170

ST24028242

ST50410142

TR-006170

AI3-02039

Q-200868

I14-1181

AKOS015899521

FT-0623967

FEMA No. 2981

FEMA No. 2311

BRN 1723886

LMPR0102010015

Citronellyl acetate, >=95%, FCC, FG

acetic acid 3,7-dimethyl-6-octenyl ester

150-84-5

3,7-dimethyl-6-octen-1yl acetate

1-Acetoxy-3,7-dimethyloct-6-ene

NCGC00095623-01

MCULE-2538735041

Acetic acid,7-dimethyl-6-octen-1-yl ester

EINECS 266-837-0

EINECS 205-775-0

67650-82-2

3,7-Dimethyl-6-octen-1-yl ethanoate

67601-05-2

Citronellyl acetate, mixture of isomers, natural, >=95%, FG

3,7-Dimethyl-6-octen-1-ol acetate

3,7-Dimethyl-6-octen-1-yl acetate

3,7-Dimethyloct-6-en-1-yl acetate

2-Octen-8-ol,6-dimethyl-, acetate

6-Octen-1-ol,7-dimethyl-, acetate

(1)-3,7-Dimethyloct-6-enyl acetate

Acetic acid, 3,7-dimethyl-6-octen-1-yl ester

6-Octen-l-ol, 3,7-dimethyl-, acetate

2-Octen-8-ol, 2,6-dimethyl-, acetate

6-Octen-1-ol, 3,7-dimethyl-, acetate

1-02-00-00065 (Beilstein Handbook Reference)

6-Octen-1-ol, 3,7-dimethyl-, 1-acetate

6-Octen-1-ol, 3,7-dimethyl-, acetate, (3S)-

6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3S)-

IUPAC name

3,7-dimethyloct-6-enyl acetate

SMILES

CC(CCC=C(C)C)CCOC(=O)C

Inchi

InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3

Formula

C₁₂H₂₂O₂

PubChem ID

9017

Molweight

198.306

LogP

3.19

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes Alkenes Esters

mVOC Specific Details

MS-Links

MS-MS Spectrum 115115

MS-MS Spectrum 115114

MS-MS Spectrum 59067

MS-MS Spectrum 115113

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Carnobacterium Divergens 9P	n/a	Ercolini et al., 2009
Bacteria	Pseudomonas Fragi 25P	n/a	Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a	Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a

1-methyl-2-propan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names

Methylisopropylbenzene

2-Methylisopropylbenzene

o-Isopropyltoluene

WWRCMNKATXZARA-UHFFFAOYSA-N

isopropyl toluene

2-Isopropyltoluene

ortho-cymene

O-CYMENE

o-Cymol

AC1L1VRN

Methyl(1-methylethyl)benzene

CYMENE, ORTHO

1-Methyl-2-isopropylbenzene

1-Isopropyl-2-methylbenzene

1-Methyl-2-isopropylbenzol

1-isopropyl-2-methyl-benzene

NSC73976

ACMC-209l1s

1-methyl,2-n-isopropylbenzene

UNII-830CI19HHD component WWRCMNKATXZARA-UHFFFAOYSA-N

HSDB 3427

OR017301

OR092273

OR248113

UN 2046

DTXSID1052165

o-Cymene, 99%

ZINC1699439

CHEBI:89263

CJ-28585

2T13HF3266

SC-68041

AN-17660

ANW-31550

NSC-73976

NSC 73976

FCH1117726

LS-30887

CC-11103

MFCD00008888

Benzene, methyl(1-methylethyl)-

C-34788

TR-018701

RTR-018701

UNII-2T13HF3266

LS-165866

AKOS015840505

1-methyl-2-propan-2-ylbenzene

BRN 1850838

1-Methyl-2-(1-methylethyl)benzene

1-(1-methylethyl)-2-methylbenzene

527-84-4

1-Methyl-2-(1-methylethyl)-benzene

EINECS 208-426-0

EINECS 246-674-1

1-methyl-2-(propan-2-yl)benzene

MolPort-003-928-675

o-Cymene [UN2046] [Flammable liquid]

Benzene, 1-methyl-2-(1-methylethyl)-

o-Cymene [UN2046] [Flammable liquid]

4-05-00-01057 (Beilstein Handbook Reference)

IUPAC name

1-methyl-2-propan-2-ylbenzene

SMILES

CC1=CC=CC=C1C(C)C

Inchi

InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3

Formula

C₁₀H₁₄

PubChem ID

10703

Molweight

134.222

LogP

3.73

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids alkylbenzenes terpenes

mVOC Specific Details

Boiling Point

Degree	Reference
178 deg C	Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 94th Edition. CRC Press LLC, Boca Raton: FL 2013-2014, p. 3-334

Volatilization

The Henry's Law constant for o-cymene is estimated as 0.011 atm-cu m/mole(SRC) derived from its vapor pressure, 1.5 mm Hg(1), and water solubility, 23.29 mg/L(2). This Henry's Law constant indicates that o-cymene 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 3.5 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)(3) is estimated as 4.6 days(SRC). o-Cymene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). o-Cymene is 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. Washington, DC: Taylor and Francis (1989) (2) Okouchi S et al; Environ Int 18: 249-61 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of o-cymene can be estimated to be 1140(SRC). According to a classification scheme(2), this estimated Koc value suggests that o-cymene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Nov 5, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
1.5 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 61189

MS-MS Spectrum 117672

MS-MS Spectrum 117673

MS-MS Spectrum 61190

MS-MS Spectrum 61188

MS-MS Spectrum 117674

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Fungi	Aspergillus Fumigatus Strain FGSC A1163			Heddergott et al. 2014
Fungi	Fusarium Culmorum PV	na	sandy dune soil, Netherlands	Schmidt et al., 2016
Fungi	Ganoderma Lucidum	na	saprophytic on deciduous trees	Ziegenbein et al., 2006

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Fungi	Aspergillus Fumigatus Strain FGSC A1163	Brian`s broth, AMM, RPMI 1645	SPME / GC-MS
Fungi	Fusarium Culmorum PV	water agar supplied with artificial root exudates	GC/MS-Q-TOF	No
Fungi	Ganoderma Lucidum	na	GC/MS	No

Methylsulfanylethane

Mass-Spectra

Compound Details

Synonymous names

methylsulfanylethane

Ethylmethylsulfide

Methylthioethane

methylethyl sulfide

WXEHBUMAEPOYKP-UHFFFAOYSA-N

WXEHBUMAEPOYKP-UHFFFAOYSA-

(methylsulfanyl)ethane

Methyl ethyl sulfide

Methyl ethyl sulphide

Ethyl(methyl)sulfane

Ethyl methyl sulphide

Ethyl methyl sulfide

(Methylthio)ethane

2-THIABUTANE

C3H8S

MR1GZS62TM

Sulfide, ethyl methyl

1-(Methylsulfanyl)ethane

AC1L1Z4X

C2H5SCH3

UNII-MR1GZS62TM

1-(methylthio)ethane

KSC355E3L

V2339

E0143

CTK2F5235

VZ36081

RP18364

Ethyl methyl sulfide, >=99%

OR256863

Ethyl methyl sulfide, 96%

OR268298

OR010840

DTXSID3060794

ZINC2031661

ACMC-209n49

Ethane, (methylthio)-

A833807

METHYL, (ETHYLTHIO)-

AN-22027

ANW-34231

MFCD00009268

KB-201078

DB-054180

RTC-020288

TC-020288

AI3-18786

I09-0130

J-521292

AKOS015897441

FT-0626206

ETHYL, 2-(METHYLTHIO)-

624-89-5

EINECS 210-868-4

MolPort-003-925-096

InChI=1/C3H8S/c1-3-4-2/h3H2,1-2H3

IUPAC name

methylsulfanylethane

SMILES

CCSC

Inchi

InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3

Formula

C₃H₈S

PubChem ID

12230

Molweight

76.16

LogP

1.48

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Sulfides sulfur compounds thioethers

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Serratia Proteamaculans 42M	n/a	n/a

Hexadec-1-ene

Mass-Spectra

Compound Details

Synonymous names

Hexadecene

GQEZCXVZFLOKMC-UHFFFAOYSA-N

Cetylene

alpha-Hexadecylene

Cetene

alpha-Hexadecene

Hexadecylene-1

Hexadecene-1

1-Hexadecene

Pentadecane, methylene-

1-Cetene

Gulftene 16

AC1L1ZI6

AC1Q2W1Q

1-Hexadecene, analytical standard

1-n-Hexadecene

Hexadec-1-ene

Dialene 16

.alpha.-Hexadecene

Neodene 16

ACMC-1CH85

6367AF

S0346

CTK0D0541

NSC60602

N-HEXADEC-1-ENE

HSDB 5730

97T015M2UX

LP068279

DTXSID1027269

CHEMBL3182381

SBB008801

1-Hexadecene, >=99%

CHEBI:77507

UNII-97T015M2UX

DSSTox_CID_7269

NSC 60602

SC-52954

LS-74871

DSSTox_GSID_27269

CC-04595

ANW-34483

AN-22066

TL8004339

NSC-60602

ZINC59511024

MFCD00008991

UNII-38H8547VP0 component GQEZCXVZFLOKMC-UHFFFAOYSA-N

DSSTox_RID_78380

C-28199

ST51046154

RTR-021676

ACM26952147

AI3-06556

TR-021676

AKOS015902424

TRA-0178189

FT-0607883

1-Hexadecene, technical grade, 92%

I14-19382

Tox21_202748

629-73-2

MCULE-4969847612

NCGC00260296-01

EINECS 248-131-4

CAS-629-73-2

EINECS 211-105-8

26952-14-7

113032-42-1

501012-99-3

1-Hexadecene, 94% 250ml

MolPort-001-787-067

Alkenes, C14-18 .alpha.-

(3/4) A degrees I(c)

1-Hexadecene, puriss., >=99.0% (GC)

IUPAC name

hexadec-1-ene

SMILES

CCCCCCCCCCCCCCC=C

Inchi

InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3

Formula

C₁₆H₃₂

PubChem ID

12395

Molweight

224.432

LogP

7.27

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alkenes

mVOC Specific Details

Boiling Point

Degree	Reference
284.4 DEG C @ 760 MM HG	Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-332

Solubility

INSOLUBLE IN WATER; SOLUBLE IN ALCOHOL, ETHER, PETROLEUM ETHER
Literature: Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-332
Literature: #SOLUBLE IN PETROLEUM AND COAL-TAR SOLVENTS
Literature: Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 437

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Carnobacterium Divergens 9P	n/a	Ercolini et al., 2009
Bacteria	Mix Of Bacteria(Serratia Proteamaculans 42M	n/a	Ercolini et al., 2009
Bacteria	Pseudomonas Fragi 25P	n/a	Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Mix Of Bacteria(Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a

Hex-2-en-1-ol

Compound Details

Synonymous names

ZCHHRLHTBGRGOT-UHFFFAOYSA-N

AC1L220O

KSC487I1J

ACMC-209rid

ACMC-209rie

CTK3I7414

CTK3I7213

CTK1A3661

LP027253

cis-1-Hydroxy-2-hexene

ANW-39924

ANW-39923

AN-19891

AKOS028109168

Hex-2-en-1-ol

(E);-Hex-2-en-1-ol

2-Hexen-1-ol, (2Z)-

IUPAC name

hex-2-en-1-ol

SMILES

CCCC=CCO

Inchi

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3

Formula

C₆H₁₂O

PubChem ID

13577

Molweight

100.161

LogP

1.49

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alkenes Alcohols

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Serratia Proteamaculans 42M	n/a	n/a

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

Mass-Spectra

Compound Details

Synonymous names

Monocyclic terpenealcohols

CARVOMENTHENOL

Terpineol schlechthin

TERPINEOLS

Terpenol

Terpineol

WUOACPNHFRMFPN-UHFFFAOYSA-N

alpha-Terpinenol

alpha-TERPINEOL

Terpene alcohol

Terpineol Normal

alpha-Terpineol, primary pharmaceutical reference standard

TERPINEOL OR

alpha-Terpineol, AldrichCPR

alpha-Terpineol, analytical standard

dl-alpha-Terpineol

TERPINEOL, ALPHA

DL a-terpineol

Terpineol, mixed isomers

1-alpha-terpineol

Mixture of p-methenols

Terpineol (natural)

.alpha.-Terpineol

Alpha-Terpineol, Mixture of Isomers

Terpilenol, alpha-

AC1L29B5

alpha-Terpineol (natural)

KSC486Q4B

Terpineol 350

SCHEMBL28466

CTK3I6840

V0385

CHEMBL449810

NSC21449

PC 593

C16772

CCRIS 3204

HSDB 5316

1-.alpha.-Terpineol

1-Menthene-8-ol

AK122298

DTXSID5026625

FEMA Number 3045

LS-3106

NSC403665

OR034447

OR126371

OR342936

OR343294

SBB061191

4-Trimethyl-3-cyclohexene-1-methanol

CHEBI:22469

DSSTox_CID_6625

AN-18294

AN-19422

AN-24486

DSSTox_GSID_26625

DSSTox_GSID_40775

NSC 21449

NSC-21449

SC-46794

alpha-Terpineol, 90%, technical grade

Caswell No. 823

DSSTox_RID_78167

DSSTox_RID_79596

MFCD00001557

MFCD00166983

1-p-Menthen-8-ol

AI3-00275

alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanol

KB-223071

LS-148797

NSC-403665

ST24039469

ST50824481

TR-030336

AKOS015840815

EPA Pesticide Chemical Code 067005

J-500272

Menth-1-en-8-ol

W-100076

BRN 1906604

FEMA No. 3045

FT-0622202

FT-0698995

98-55-5

I14-51686

d-1-p-Menthen-8-ol

p-Menth-1-en-8-ol

Tox21_112118

Tox21_200112

Tox21_302298

(+)-.alpha.-Terpineol

CAS-98-55-5

1-Methyl-4-isopropyl-1-cyclohexene-8-ol

2438-12-2

3-Cyclohexene-1-methanol,.alpha.4-trimethyl-

8000-41-7

8031-32-1

MCULE-9798755896

NCGC00164431-01

NCGC00248528-01

NCGC00255464-01

NCGC00257666-01

1-Methyl-4-isopropyl-1-cyclohexen-8-ol

3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-

EINECS 202-680-6

EINECS 219-448-5

EINECS 232-268-1

p-Menth- 1-en-8-ol

11103-96-1

22347-88-2

37195-01-0

CAS-8000-41-7

SR-01000944873

2-(4-Methyl-3-cyclohexenyl)-2-propanol

2-(4-methylcyclohex-3-enyl)propan-2-ol

3-Cyclohexene-1-methanol, ?,?,4-trimethyl-

MolPort-002-042-108

(1)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanol

SR-01000944873-1

68540-43-2 (hydrochloride salt)

(1R)-a,a,4-trimethyl-3-cyclohexene-1-methanol

3-Cyclohexene-1-methanol, .alpha.,.alpha.4-trimethyl-

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-

2-(4-methyl-1-cyclohex-3-enyl)-propan-2-ol

3-Cyclohexene-1-methanol, ?,?,4-trimethyl-, (R)-

3-Cyclohexene-1-methanol, ?,?,4-trimethyl-, (S)-

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, (S)-

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, (1R)-

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, (1S)-

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, sodium salt, (1S)-

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, sodium salt (1:1), (1S)-

IUPAC name

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

SMILES

CC1=CCC(CC1)C(C)(C)O

Inchi

InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3

Formula

C₁₀H₁₈O

PubChem ID

17100

Molweight

154.253

LogP

2.17

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols terpenes

mVOC Specific Details

Volatilization

The Henry's Law constant for alpha-terpineol is reported as 2.23X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that alpha-terpineol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 20 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 150 days(SRC). alpha-Terpineol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). alpha-Terpineol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.0423 mm Hg at 24 deg C(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) Li J, Perdue, EM; Preprints of Papers Presented at the 209th ACS National Meeting, Anaheim, CA, April 2-7, 1995, 35: 134-7 (1995)

Solubility

1:8 OR MORE IN 50% ALCOHOL; SOL IN PROPYLENE GLYCOL
Literature: Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 522
Literature: #Very soluble in benzene, acetone
Literature: Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-468
Literature: #Very soluble in 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. 4151
Literature: #In water, 7100 mg/L at 25 deg C
Literature: Li J, Perdue EM; Preprints of Papers Presented at the 209th ACS National Meeting, Anaheim, CA, April 2-7, 1995, 35: 134-7 (1995)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of alpha-terpineol can be estimated to be 80(SRC). According to a classification scheme(2), this estimated Koc value suggests that alpha-terpineol is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 29, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.0423 mm Hg at 24 deg C	Li J, Perdue EM; Preprints of Papers Presented at the 209th ACS National Meeting, Anaheim, CA, April 2-7, 1995, 35: 134-7 (1995)

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Hypoxylon Antochroum Blaci	na	endophytic in Bursera lancifolia	Ulloa-BenÃtez et al., 2016
Fungi	Piptoporus Betulinus	na	Sachsenwald near Hamburg	RÃ¶secke et al., 2000
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063	n/a		Dickschat et al., 2005_3
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a		Dickschat et al., 2005_3
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Escherichia Coli DH5a	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Fungi	Antrodia Cinnamomea ATCC 200183	na	na	Lu et al., 2014
Fungi	Ganoderma Lucidum	na	saprophytic on deciduous trees	Ziegenbein et al., 2006
Fungi	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Ziegenbein et al., 2006
Bacteria	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Stenotrophomonas Maltophilia	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Hypoxylon Antochroum Blaci	PDA/WA + 500 mg l^-1 Chloramphenicol	SPME-GC/MS	No
Fungi	Piptoporus Betulinus	na	GC/MS	No
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063	n/a	n/a
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Escherichia Coli DH5a	TSA	SPME-GC	no
Fungi	Antrodia Cinnamomea ATCC 200183	PDA	GC/MS	Yes
Fungi	Ganoderma Lucidum	na	GC/MS	No
Fungi	Spongiporus Leucomallellus	na	GC/MS	No
Bacteria	Bacillus Simplex	n/a	n/a
Bacteria	Bacillus Subtilis	n/a	n/a
Bacteria	Bacillus Weihenstephanensis	n/a	n/a
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Lateritius	n/a	n/a

Results for: Species: Serratia proteamaculans 42M Signature

Toluene

Compound Details

mVOC Specific Details

3-methylbutan-1-ol

Compound Details

mVOC Specific Details

5-methyl-2-propan-2-ylcyclohexan-1-ol

Compound Details

mVOC Specific Details

Hexanal

Compound Details

mVOC Specific Details

Methanedithione

Compound Details

mVOC Specific Details

3,7-dimethylocta-1,6-dien-3-ol

Compound Details

mVOC Specific Details

4,6,6-trimethylbicyclo[3.1.1]hept-3-ene

Compound Details

mVOC Specific Details

2-ethylphenol

Compound Details

mVOC Specific Details

2-methoxy-4-methylphenol

Compound Details

mVOC Specific Details

1,2-xylene

Compound Details

mVOC Specific Details

Ethyl Octanoate

Compound Details

mVOC Specific Details

1,4-xylene

Compound Details

mVOC Specific Details

Propane-1-thiol

Compound Details

mVOC Specific Details

Ethyl Decanoate

Compound Details

mVOC Specific Details

3,7-dimethyloct-6-enyl Acetate

Compound Details

mVOC Specific Details

1-methyl-2-propan-2-ylbenzene

Compound Details

mVOC Specific Details

Methylsulfanylethane

Compound Details

mVOC Specific Details

Hexadec-1-ene

Compound Details

mVOC Specific Details

Hex-2-en-1-ol

Compound Details

mVOC Specific Details

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

Compound Details

mVOC Specific Details

Results for:
Species: Serratia proteamaculans 42M

Signature