Results for:
Species: Haemophilus influenzae

Acetic Acid

Mass-Spectra

Compound Details

Synonymous names
Methanecarboxylate
Methanecarboxylic acid
aceticacid
Carboxymethyl Group
Essigsaeure
Somatorelin acetate
Acetasol
Azijnzuur
Ethylate
Pyroligneous acid
QTBSBXVTEAMEQO-UHFFFAOYSA-N
Somatrel
Glacial acetate
Kyselina octova
MeCOOH
Shotgun
Vinegar
Volsol
acetyl alcohol
Acide acetique
Acido acetico
AcOH
ethanoic acid
Glacial Acetic
HOAc
methane carboxylic acid
Orlex
Otic Domeboro
Vosol
acetic acid
acetic-acid
ACY
CH3COOH
Ethanoic acid monomer
ethoic acid
Ethylic acid
Ghrh acetate
Grf sumitomo
Octowy kwas
Undiluted Acetic Acid
Vinegar acid
Acetic acid glacial
Acetic Acid Natural
Glacial acetic acid
MeCO2H
AC1Q2BPJ
Aci-jel
10.Methanecarboxylic acid
Acetic acid, analytical standard
Acetic acid, Environmental Grade
CH3CO2H
acetic -acid
acetic acid-
CH3-COOH
CHEMBL539
Sodium acetate, anhydrous or trihydrate
AC1L18NC
Acetic acid, aqueous solution
Acetic acid, diluted
Acetic acid, Environmental Grade Plus
Acetic acid, glacial
Acetic acid, propionic acid distillate
Acetic acid, water solutions
Bifido Selective Supplement B, for microbiology
Essigsaeure [German]
Acetic acid, purified by double-distillation
Azijnzuur [Dutch]
Glacial acetic acid, meets USP testing specifications
Acetic acid, ACS reagent
E260
GTPL1058
HSDB 40
KSC491S8N
METHYL, CARBOXY-
Nat. Acetic Acid
Somatorelin acetate [JAN]
UNII-N4G9GAT76C component QTBSBXVTEAMEQO-UHFFFAOYSA-N
Acetasol (TN)
Acetic Acid (Recovered)
Acetic Acid, Glacial Reagent ACS
Acide acetique [French]
Acido acetico [Italian]
ACMC-1B1E4
Kyselina octova [Czech]
PubChem22173
UN2789
UN2790
Acetic acid (natural)
Acetic acid solution, for HPLC
C2:0
CTK3J1986
HMDB00042
Octowy kwas [Polish]
WLN: QV1
Y1308
Glacial Acetic Acid, pharmaceutical secondary standard; traceable to USP
RL04447
Somatorelin acetate [WHO-DD]
Vinegar (Salt/Mix)
Acetic acid [JAN]
ACETIC ACID, GLACIAL, ACS
bmse000191
bmse000817
bmse000857
C00033
CCRIS 5952
D00010
E 260
E-260
Q40Q9N063P
UNII-XY920R6F5N
Acetic acid, Glacial, ACS Reagent
BC253535
DTXSID5024394
FEMA Number 2006
IN012302
LS-1541
LS-2535
NSC132953
NSC406306
OR034264
OR034746
Otic Domeboro (Salt/Mix)
STL264240
UN 2789
A834671
Carboxylic acids, C2-3
CHEBI:15366
DSSTox_CID_4394
UNII-Q40Q9N063P
ZINC5224164
Acetic acid, 0.1N Standardized Solution
Acetic acid, 1.0N Standardized Solution
AN-41867
ANW-41557
ANW-44008
DSSTox_GSID_24394
KB-47052
MO 08470
Acetic acid, glacial (USP)
BDBM50074329
Caswell No. 003
DSSTox_RID_77386
Glacial acetic acid, United States Pharmacopeia (USP) Reference Standard
LMFA01010002
MFCD00036152
AI3-02394
Glacial acetic acid (JP17)
NCIOpen2_000659
NCIOpen2_000682
NSC 132953
NSC-132953
NSC-406306
RTR-021046
TR-021046
TR-021753
Acetic acid 0.25% in plastic container
Acetic acid, >=99.7%
Acetic acid, 1% v/v aqueous solution
Acetic acid, 4% v/v aqueous solution
Acetic acid, glacial [USAN:JAN]
AKOS000268789
EPA Pesticide Chemical Code 044001
I04-9818
INS No. 260
Acetic acid (JP17/NF)
Acetic acid, Acculute Standard Volumetric Solution, Final Concentration 1.0N
BRN 0506007
FEMA No. 2006
FT-0613051
FT-0619087
FT-0621735
FT-0638674
FT-0659639
TCLP extraction fluid 2 (Salt/Mix)
TRA-0196378
64-19-7
I14-60089
Somatoliberin (human pancreatic islet), acetate (salt)
Acetic acid, puriss., >=80%
Tox21_301453
Acetic acid, 99.8%, anhydrous
Acetic acid, ReagentPlus(R), >=99%
CAS-64-19-7
Acetic acid, >=99.99% trace metals basis
Acetic acid, glacial, >=99.85%
MCULE-8295936189
NCGC00255303-01
Acetic acid, ACS reagent, >=99.7%
Acetic acid, AR, >=99.8%
Acetic acid, LR, >=99.5%
Acetic acid, UV HPLC spectroscopic, 99.9%
EINECS 200-580-7
68475-71-8
77671-22-8
Acetic acid, for HPLC, >=99.8%
Acetic acid, JIS special grade, >=99.7%
Acetic acid, Vetec(TM) reagent grade, >=99%
UN 2790 (Salt/Mix)
612-EP0930075A1
612-EP1441224A2
612-EP2269610A2
612-EP2269977A2
612-EP2269978A2
612-EP2269985A2
612-EP2269986A1
612-EP2269988A2
612-EP2269989A1
612-EP2269990A1
612-EP2269991A2
612-EP2269992A1
612-EP2269993A1
612-EP2269994A1
612-EP2269998A2
612-EP2270001A1
612-EP2270002A1
612-EP2270006A1
612-EP2270008A1
612-EP2270010A1
612-EP2270011A1
612-EP2270012A1
612-EP2270013A1
612-EP2270014A1
612-EP2270015A1
612-EP2270016A1
612-EP2270018A1
612-EP2270113A1
612-EP2270505A1
612-EP2272509A1
612-EP2272516A2
612-EP2272517A1
612-EP2272537A2
612-EP2272813A2
612-EP2272817A1
612-EP2272822A1
612-EP2272825A2
612-EP2272827A1
612-EP2272831A1
612-EP2272832A1
612-EP2272834A1
612-EP2272835A1
612-EP2272841A1
612-EP2272842A1
612-EP2272847A1
612-EP2272848A1
612-EP2272849A1
612-EP2272935A1
612-EP2272972A1
612-EP2272973A1
612-EP2274983A1
612-EP2275102A1
612-EP2275105A1
612-EP2275401A1
612-EP2275403A1
612-EP2275404A1
612-EP2275407A1
612-EP2275409A1
612-EP2275410A1
612-EP2275411A2
612-EP2275412A1
612-EP2275413A1
612-EP2275414A1
612-EP2275417A2
612-EP2275420A1
612-EP2275421A1
612-EP2275469A1
612-EP2277507A1
612-EP2277622A1
612-EP2277848A1
612-EP2277858A1
612-EP2277861A1
612-EP2277862A2
612-EP2277864A1
612-EP2277866A1
612-EP2277867A2
612-EP2277871A1
612-EP2277872A1
612-EP2277874A1
612-EP2277875A2
612-EP2277877A1
612-EP2277878A1
612-EP2277880A1
612-EP2277881A1
612-EP2279750A1
612-EP2280000A1
612-EP2280001A1
612-EP2280003A2
612-EP2280004A1
612-EP2280006A1
612-EP2280008A2
612-EP2280009A1
612-EP2280010A2
612-EP2280012A2
612-EP2280013A1
612-EP2280020A1
612-EP2280021A1
612-EP2281563A1
612-EP2281813A1
612-EP2281815A1
612-EP2281817A1
612-EP2281818A1
612-EP2281819A1
612-EP2281820A2
612-EP2281821A1
612-EP2281823A2
612-EP2281824A1
612-EP2284146A2
612-EP2284147A2
612-EP2284149A1
612-EP2284150A2
612-EP2284151A2
612-EP2284152A2
612-EP2284153A2
612-EP2284155A2
612-EP2284156A2
612-EP2284157A1
612-EP2284159A1
612-EP2284160A1
612-EP2284161A1
612-EP2284162A2
612-EP2284163A2
612-EP2284164A2
612-EP2284167A2
612-EP2284168A2
612-EP2284169A1
612-EP2284170A1
612-EP2284174A1
612-EP2284178A2
612-EP2284179A2
612-EP2284920A1
612-EP2286795A1
612-EP2286811A1
612-EP2287140A2
612-EP2287147A2
612-EP2287148A2
612-EP2287150A2
612-EP2287152A2
612-EP2287153A1
612-EP2287155A1
612-EP2287156A1
612-EP2287160A1
612-EP2287161A1
612-EP2287162A1
612-EP2287163A1
612-EP2287165A2
612-EP2287166A2
612-EP2287167A1
612-EP2287940A1
612-EP2289509A2
612-EP2289510A1
612-EP2289518A1
612-EP2289868A1
612-EP2289876A1
612-EP2289879A1
612-EP2289883A1
612-EP2289885A1
612-EP2289890A1
612-EP2289892A1
612-EP2289893A1
612-EP2289894A2
612-EP2289897A1
612-EP2289965A1
612-EP2292088A1
612-EP2292227A2
612-EP2292228A1
612-EP2292231A1
612-EP2292233A2
612-EP2292234A1
612-EP2292576A2
612-EP2292586A2
612-EP2292589A1
612-EP2292590A2
612-EP2292592A1
612-EP2292593A2
612-EP2292595A1
612-EP2292596A2
612-EP2292597A1
612-EP2292599A1
612-EP2292602A1
612-EP2292603A1
612-EP2292604A2
612-EP2292606A1
612-EP2292610A1
612-EP2292611A1
612-EP2292615A1
612-EP2292617A1
612-EP2292619A1
612-EP2292620A2
612-EP2292621A1
612-EP2292622A1
612-EP2292628A2
612-EP2295053A1
612-EP2295055A2
612-EP2295401A2
612-EP2295402A2
612-EP2295406A1
612-EP2295409A1
612-EP2295411A1
612-EP2295412A1
612-EP2295413A1
612-EP2295414A1
612-EP2295415A1
612-EP2295416A2
612-EP2295417A1
612-EP2295418A1
612-EP2295419A2
612-EP2295421A1
612-EP2295423A1
612-EP2295425A1
612-EP2295426A1
612-EP2295427A1
612-EP2295430A2
612-EP2295431A2
612-EP2295432A1
612-EP2295433A2
612-EP2295434A2
612-EP2295437A1
612-EP2295438A1
612-EP2295439A1
612-EP2295441A2
612-EP2295503A1
612-EP2298312A1
612-EP2298729A1
612-EP2298731A1
612-EP2298734A2
612-EP2298735A1
612-EP2298742A1
612-EP2298743A1
612-EP2298744A2
612-EP2298745A1
612-EP2298746A1
612-EP2298747A1
612-EP2298748A2
612-EP2298750A1
612-EP2298754A1
612-EP2298755A1
612-EP2298756A1
612-EP2298757A2
612-EP2298758A1
612-EP2298759A1
612-EP2298761A1
612-EP2298763A1
612-EP2298766A1
612-EP2298767A1
612-EP2298768A1
612-EP2298770A1
612-EP2298771A2
612-EP2298772A1
612-EP2298775A1
612-EP2298776A1
612-EP2298777A2
612-EP2298778A1
612-EP2298779A1
612-EP2298780A1
612-EP2298828A1
612-EP2301533A1
612-EP2301534A1
612-EP2301536A1
612-EP2301538A1
612-EP2301544A1
612-EP2301912A2
612-EP2301916A2
612-EP2301918A1
612-EP2301922A1
612-EP2301923A1
612-EP2301928A1
612-EP2301929A1
612-EP2301931A1
612-EP2301933A1
612-EP2301934A1
612-EP2301935A1
612-EP2301937A1
612-EP2301938A1
612-EP2301939A1
612-EP2301940A1
612-EP2301983A1
612-EP2302382A2
612-EP2302383A2
612-EP2305219A1
612-EP2305248A1
612-EP2305250A1
612-EP2305254A1
612-EP2305257A1
612-EP2305260A1
612-EP2305627A1
612-EP2305633A1
612-EP2305636A1
612-EP2305637A2
612-EP2305640A2
612-EP2305641A1
612-EP2305643A1
612-EP2305646A1
612-EP2305647A1
612-EP2305648A1
612-EP2305649A1
612-EP2305650A1
612-EP2305651A1
612-EP2305652A2
612-EP2305653A1
612-EP2305654A1
612-EP2305655A2
612-EP2305657A2
612-EP2305659A1
612-EP2305660A1
612-EP2305662A1
612-EP2305663A1
612-EP2305664A1
612-EP2305666A1
612-EP2305667A2
612-EP2305668A1
612-EP2305670A1
612-EP2305671A1
612-EP2305672A1
612-EP2305673A1
612-EP2305674A1
612-EP2305675A1
612-EP2305676A1
612-EP2305678A1
612-EP2305679A1
612-EP2305681A1
612-EP2305682A1
612-EP2305683A1
612-EP2305684A1
612-EP2305687A1
612-EP2305689A1
612-EP2305695A2
612-EP2305696A2
612-EP2305697A2
612-EP2305698A2
612-EP2305769A2
612-EP2305808A1
612-EP2305825A1
612-EP2308479A2
612-EP2308492A1
612-EP2308510A1
612-EP2308562A2
612-EP2308812A2
612-EP2308828A2
612-EP2308831A1
612-EP2308833A2
612-EP2308838A1
612-EP2308839A1
612-EP2308841A2
612-EP2308842A1
612-EP2308847A1
612-EP2308848A1
612-EP2308849A1
612-EP2308850A1
612-EP2308851A1
612-EP2308854A1
612-EP2308855A1
612-EP2308857A1
612-EP2308858A1
612-EP2308861A1
612-EP2308864A1
612-EP2308865A1
612-EP2308867A2
612-EP2308869A1
612-EP2308870A2
612-EP2308872A1
612-EP2308873A1
612-EP2308874A1
612-EP2308875A1
612-EP2308877A1
612-EP2308879A1
612-EP2308880A1
612-EP2308882A1
612-EP2308883A1
612-EP2308960A1
612-EP2309584A1
612-EP2311451A1
612-EP2311453A1
612-EP2311455A1
612-EP2311494A1
612-EP2311796A1
612-EP2311797A1
612-EP2311798A1
612-EP2311799A1
612-EP2311801A1
612-EP2311802A1
612-EP2311803A1
612-EP2311805A1
612-EP2311806A2
612-EP2311807A1
612-EP2311808A1
612-EP2311809A1
612-EP2311810A1
612-EP2311811A1
612-EP2311814A1
612-EP2311816A1
612-EP2311817A1
612-EP2311818A1
612-EP2311820A1
612-EP2311821A1
612-EP2311822A1
612-EP2311823A1
612-EP2311824A1
612-EP2311825A1
612-EP2311826A2
612-EP2311827A1
612-EP2311829A1
612-EP2311830A1
612-EP2311831A1
612-EP2311834A1
612-EP2311835A1
612-EP2311837A1
612-EP2311838A1
612-EP2311839A1
612-EP2311840A1
612-EP2311842A2
612-EP2311850A1
612-EP2314295A1
612-EP2314571A2
612-EP2314574A1
612-EP2314575A1
612-EP2314576A1
612-EP2314577A1
612-EP2314578A1
612-EP2314579A1
612-EP2314581A1
612-EP2314582A1
612-EP2314583A1
612-EP2314585A1
612-EP2314586A1
612-EP2314587A1
612-EP2314588A1
612-EP2314589A1
612-EP2314590A1
612-EP2314593A1
612-EP2315303A1
612-EP2316450A1
612-EP2316452A1
612-EP2316457A1
612-EP2316458A1
612-EP2316459A1
612-EP2316824A1
612-EP2316825A1
612-EP2316826A1
612-EP2316827A1
612-EP2316828A1
612-EP2316829A1
612-EP2316831A1
612-EP2316834A1
612-EP2316835A1
612-EP2316836A1
612-EP2316837A1
612-EP2316905A1
612-EP2316906A2
612-EP2316937A1
612-EP2371797A1
612-EP2371798A1
612-EP2371799A1
612-EP2371800A1
612-EP2371802A1
612-EP2371803A1
612-EP2371804A1
612-EP2371810A1
612-EP2371811A2
612-EP2371814A1
612-EP2372017A1
612-EP2374454A1
612-EP2374526A1
612-EP2374538A1
612-EP2374786A1
612-EP2374895A1
612-EP2377510A1
612-EP2377842A1
612-EP2377843A1
612-EP2380568A1
612-EP2380661A2
612-EP2380867A1
612-EP2380874A2
Acetic acid, SAJ first grade, >=99.0%
SR-01000944354
834904-91-5
Acetic acid solution, 1 M, 1 N
Acetic acid, >=99.7%, SAJ super special grade
Acetic acid, >=99.7%, suitable for amino acid analysis
8426-EP2269978A2
8426-EP2269985A2
8426-EP2269991A2
8426-EP2270001A1
8426-EP2270006A1
8426-EP2272509A1
8426-EP2272825A2
8426-EP2272848A1
8426-EP2275102A1
8426-EP2275105A1
8426-EP2275403A1
8426-EP2275413A1
8426-EP2275421A1
8426-EP2277848A1
8426-EP2277867A2
8426-EP2277874A1
8426-EP2280003A2
8426-EP2280008A2
8426-EP2281819A1
8426-EP2284150A2
8426-EP2284151A2
8426-EP2284152A2
8426-EP2284153A2
8426-EP2284155A2
8426-EP2284156A2
8426-EP2284157A1
8426-EP2284164A2
8426-EP2286811A1
8426-EP2286812A1
8426-EP2287140A2
8426-EP2287148A2
8426-EP2287150A2
8426-EP2287156A1
8426-EP2289893A1
8426-EP2292589A1
8426-EP2292593A2
8426-EP2292603A1
8426-EP2292604A2
8426-EP2295409A1
8426-EP2295410A1
8426-EP2295412A1
8426-EP2295413A1
8426-EP2295419A2
8426-EP2295428A2
8426-EP2295432A1
8426-EP2295433A2
8426-EP2295437A1
8426-EP2295503A1
8426-EP2298312A1
8426-EP2298743A1
8426-EP2298762A2
8426-EP2298770A1
8426-EP2298775A1
8426-EP2298776A1
8426-EP2298780A1
8426-EP2298783A1
8426-EP2301928A1
8426-EP2301930A1
8426-EP2301933A1
8426-EP2301940A1
8426-EP2305250A1
8426-EP2305637A2
8426-EP2305640A2
8426-EP2305660A1
8426-EP2305682A1
8426-EP2305689A1
8426-EP2305695A2
8426-EP2305696A2
8426-EP2305697A2
8426-EP2305698A2
8426-EP2308840A1
8426-EP2308841A2
8426-EP2308861A1
8426-EP2308867A2
8426-EP2308870A2
8426-EP2308879A1
8426-EP2311806A2
8426-EP2311807A1
8426-EP2311808A1
8426-EP2311818A1
8426-EP2311826A2
8426-EP2311829A1
8426-EP2311831A1
8426-EP2311840A1
8426-EP2311842A2
8426-EP2314295A1
8426-EP2314576A1
8426-EP2314586A1
8426-EP2316824A1
8426-EP2316831A1
8426-EP2316834A1
Acetic acid, natural, >=99.5%, FG
MolPort-000-871-575
12812-EP2295402A2
12812-EP2316470A2
12812-EP2316831A1
Acetic acid, >=99.5%, FCC, FG
Acetic acid, >=99.7%, for titration in non-aqueous medium
Acetic acid, puriss., 99-100%
SR-01000944354-1
Acetic acid, glacial or acetic acid solution, >80% acid, by mass
Acetic acid, 99.5-100.0%
Acetic acid, semiconductor grade MOS PURANAL(TM) (Honeywell 17926)
Acetic acid, Environmental, 99.0% min. 500ml
4-02-00-00094 (Beilstein Handbook Reference)
Acetic acid, for luminescence, BioUltra, >=99.5% (GC/T)
Acetic acid, glacial, PharmaGrade, USP, JP, Ph Eur, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production.
Acetic acid, USP, 99.5-100.5%
Acetic acid solution, SAJ first grade, 27.0-33.0%
Acetic acid solution, not less than 50% but more than 80% acid, by mass
Acetic acid solution, with more than 10% and less than 50% acid, by mass
Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid
Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789] [Corrosive]
InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4
Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789] [Corrosive]
Acetic acid solution, with more than 10% and less than 50% acid, by mass [UN2790] [Corrosive]
ACETIC ACID-1-13C, D4, 99 ATOM % 13C, 98 ATOM % D
Acetic acid solution, not less than 50% but more than 80% acid, by mass [UN2790] [Corrosive]
Acetic acid, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%
Acetic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8%
Acetic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, 99.8-100.5%
Microorganism:

Yes

IUPAC nameacetic acid
SMILESCC(=O)O
InchiInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
FormulaCH3COOH
PubChem ID176
Molweight60.052
LogP-0.22
Atoms8
Bonds7
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acid

mVOC Specific Details

Volatilization
The Henry's Law constant for acetic acid has been experimentally determined to be 1.43X10-7 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that acetic acid is expected to be essentially nonvolatile from water surfaces(2). Acetic acid's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to be an important fate process(SRC). Acetic acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 15.7 mm Hg at 25 deg C(3).
Literature: (1) Johnson BJ et al; J Atmos Chem 24: 113-119 (1996) (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. New York, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
A log Koc of 0.00 (Koc = 1), which was derived from experimental measurements, has been reported for acetic acid(1,2). According to a classification scheme(3), this Koc value suggests that acetic acid is expected to have very high mobility in soil. No detectable sorption was measured for acetic acid using the OECD Guideline 106 method employing an acidic forest soil, pH 2.8, an agricultural soil, pH 6.7, and a lake sediment, pH 7.1(4). Adsorption of acetic acid to 3 nearshore marine sediments collected from three different locations resulted in Kd values of 0.65 (Koc = 228), 0.085 (Koc = 6.5) and 0.046 (Koc = 27) using clastic mud (3.5% organic carbon, pH 7.0), muddy sand (1.3% organic carbon, pH 7.7), and carbonate sand (0.17% organic carbon, pH 8.1), respectively(5). The pKa of acetic acid is 4.76(6), indicating that this compound will exist partially in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(7).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supplemental material) (2006) (2) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (5) Sansone JF et al; Geochimica et Cosmochimica Acta 51: 1889-1896 (1987) (6) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. New York, NY: Pergamon Press, p. 989 (1979) (7) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Literature: #In 24 hr aqueous adsorption studies using montmorillonite and kaolinite clay adsorbents, 2.4-30.4% of added acetic acid was observed to be in the adsorbed phase(1). In adsorption studies using the adsorbent hydroxyapatite (a mineral which occurs in the environment as a result of the diagenesis of skeletal apatite), only 5% of added acetic acid (in aqueous solution, pH 8.0) became adsorbed to the hydroxyapatite(2). Acetic acid has been noted to leach from biological disposal areas(3).
Literature: (1) Hemphill L, Swanson WS; Proc of the 18th Industrial Waste Conf, Eng Bull Purdue Univ, Lafayette IN 18: 204-17 (1964) (2) Gordon AS, Millero FJ; Microb Ecol 11: 289-98 (1985) (3) Abrams EF et al; Identification of Organic Compounds in Effluents from Industrial Sources. USEPA-560/3-75-002 p. 3 (1975)
Vapor Pressure
PressureReference
15.7 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 2640 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 2637 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 2638 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 179743
MS-MS Spectrum 182077
MS-MS Spectrum 182078
MS-MS Spectrum 71 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179744
MS-MS Spectrum 70 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2636 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 179742
MS-MS Spectrum 69 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182076
MS-MS Spectrum 2635 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 2639 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAcinetobacter Baumaniiclinical exudatesJulak et al. 2003
BacteriaActinobacillus Actinomycetemcomitans Y4n/aKurita-Ochiai et al., 1995
BacteriaActinomyces Europaeusclinical exudatesJulak et al. 2003
BacteriaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
BacteriaArthrobacter Agilis UMCV2narhizosphere of maize plantsVelázquez-Becerra et al.,2011
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBacillus Spp.Highly attractive to Mexican fruit flies.Schulz and Dickschat, 2007
BacteriaBacteroides Biviusn/aWiggins et al., 1985
BacteriaBacteroides Capillosusclinical exudatesJulak et al. 2003
BacteriaBacteroides Distasonisn/aWiggins et al., 1985
BacteriaBacteroides FragilisReduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
BacteriaBacteroides Ovatusn/aWiggins et al., 1985
BacteriaBacteroides Pyogenesclinical exudatesJulak et al. 2003
BacteriaBacteroides Thetaiotamicronn/aWiggins et al., 1985
BacteriaBacteroides Vulgatusn/aWiggins et al., 1985
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
BacteriaCapnocytophaga Ochracea ATCC 33596n/aKurita-Ochiai et al., 1995
BacteriaClostridium Bifermentansn/aWiggins et al., 1985
BacteriaClostridium Butyricumn/aWiggins et al., 1985
BacteriaClostridium Cadaverumn/aWiggins et al., 1985
BacteriaClostridium Difficileclinical exudatesJulak et al. 2003
BacteriaClostridium Fallaxn/aWiggins et al., 1985
BacteriaClostridium Histolyticumn/aWiggins et al., 1985
BacteriaClostridium Perfringensclinical exudatesJulak et al. 2003
BacteriaClostridium Ramosumclinical exudatesJulak et al. 2003
BacteriaClostridium Septicumclinical exudatesJulak et al. 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaClostridium Sporogenesn/aWiggins et al., 1985
BacteriaClostridium Tertiumn/aWiggins et al., 1985
BacteriaEnterococcus Faecalisclinical exudatesJulak et al. 2003
BacteriaEscherichia Colin/aBunge et al., 2008
BacteriaEubacterium Lentumclinical exudatesJulak et al. 2003
BacteriaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
BacteriaFusobacterium Nucleatum ATCC 23726n/aKurita-Ochiai et al., 1995
BacteriaFusobacterium Nucleatum ATCC 33568n/aKurita-Ochiai et al., 1995
BacteriaFusobacterium Simiaeclinical exudatesJulak et al. 2003
BacteriaHaemophilus InfluenzaeclinicPreti., 2009
BacteriaKlebsiella Pneumoniaen/aJulak et al., 2003
BacteriaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaNocardia Sp.clinical exudatesJulak et al. 2003
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaPeptostreptococcus Anaerobicusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
BacteriaPorphyromonas Gingivalis FDC381n/aKurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis W83n/aKurita-Ochiai et al., 1995
BacteriaPrevotella Intermedia ATCC 25261n/aKurita-Ochiai et al., 1995
BacteriaPrevotella Loescheii ATCC 15930n/aKurita-Ochiai et al., 1995
BacteriaPropionibacterium Acnesclinical exudatesJulak et al. 2003
BacteriaPropionibacterium Propionicumclinical exudatesJulak et al. 2003
BacteriaProteus Mirabilisclinical exudatesJulak et al. 2003
BacteriaPseudomonas Brassicacearum USB2104reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaSalmonella Enterican/aBunge et al., 2008
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaStaphylococcus Aureusn/aJulak et al., 2003
BacteriaStaphylococcus Epidermidisclinical exudatesJulak et al. 2003
BacteriaStaphylococcus Sp.Highly attractive to Mexican fruit flies.Schulz and Dickschat, 2007
BacteriaStreptococcus Agalactiaeclinical exudatesJulak et al. 2003
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
BacteriaStreptococcus PneumoniaeclinicPreti., 2009
BacteriaStreptococcus Pyogenesclinical exudatesJulak et al. 2003
BacteriaStreptococcus Uberismilk of cowsHettinga et al 2010
BacteriaStreptococcus Viridansclinical exudatesJulak et al. 2003
BacteriaVeillonella Spp.Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
FungiCandida Albicansclinical exudatesJulak et al. 2003
FungiCandida Tropicalisn/aBunge et al., 2008
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiPenicillium Aurantiogriseumn/aBoerjesson et al., 1990
Fungi Penicillium CamembertiLarsen 2000
Fungi Penicillium CaseifulvumLarsen 2000
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAcinetobacter Baumaniipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaActinobacillus Actinomycetemcomitans Y4n/an/a
BacteriaActinomyces Europaeuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaArthrobacter Agilis UMCV2LB medium/NA mediumSPME-GC/MSNo
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBacillus Spp.n/an/a
BacteriaBacteroides Biviusn/an/a
BacteriaBacteroides Capillosuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Distasonisn/an/a
BacteriaBacteroides Fragilisn/an/a
BacteriaBacteroides Ovatusn/an/a
BacteriaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Thetaiotamicronn/an/a
BacteriaBacteroides Vulgatusn/an/a
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
BacteriaCapnocytophaga Ochracea ATCC 33596n/an/a
BacteriaClostridium Bifermentansn/an/a
BacteriaClostridium Butyricumn/an/a
BacteriaClostridium Cadaverumn/an/a
BacteriaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Fallaxn/an/a
BacteriaClostridium Histolyticumn/an/a
BacteriaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Sp.n/an/a
BacteriaClostridium Sporogenesn/an/a
BacteriaClostridium Tertiumn/an/a
BacteriaEnterococcus Faecalispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaEscherichia Colin/an/a
BacteriaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Nucleatum ATCC 23726n/an/a
BacteriaFusobacterium Nucleatum ATCC 33568n/an/a
BacteriaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaKlebsiella PneumoniaeVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS
BacteriaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaNocardia Sp.peptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaPeptostreptococcus Anaerobicuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPorphyromonas Gingivalis FDC381n/an/a
BacteriaPorphyromonas Gingivalis W83n/an/a
BacteriaPrevotella Intermedia ATCC 25261n/an/a
BacteriaPrevotella Loescheii ATCC 15930n/an/a
BacteriaPropionibacterium Acnespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPropionibacterium Propionicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaProteus Mirabilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaSalmonella Enterican/an/a
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaShigella Flexnerin/an/a
BacteriaStaphylococcus AureusVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS
BacteriaStaphylococcus Epidermidispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaStaphylococcus Sp.n/an/a
BacteriaStreptococcus Agalactiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaStreptococcus DysgalactiaeGCMS DSQno
BacteriaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStreptococcus Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaStreptococcus UberisGCMS DSQno
BacteriaStreptococcus Viridanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaVeillonella Spp.n/an/a
FungiCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
FungiCandida Tropicalisn/an/a
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiPenicillium Aurantiogriseumn/an/a
Fungi Penicillium Camembertino
Fungi Penicillium Caseifulvumno
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTuber Aestivumn/an/a
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a


Benzaldehyde

Mass-Spectra

Compound Details

Synonymous names
Phenylmethanal benzenecarboxaldehyde
Benzenecarboxaldehyde
Phenylformaldehyde
PENTADEOTERO BENZALDEHYDE
benzanoaldehyde
Benzenecarbonal
Benzenemethylal
Benzylaldehyde
Phenylmethanal
Phenylmethanone
benzaidehyde
benzaldehvde
benzaldehyde
Benzene carboxaldehyde
Benzyaldehyde
Benzadehyde
benzaldehyd
Benzaldehyde Natural
Benzene carbaldehyde
Natural Benzaldehyde
Aromatic aldehyde
HUMNYLRZRPPJDN-UHFFFAOYSA-N
Benzaldehyde FFC
Benzaldehyde, analytical standard
Benzene methylal
Benzoic aldehyde
Benzoyl hydride
Almond artificial essential oil
Bitter almond
Artificial almond oil
Benzoic acid aldehyde
HBX
Artificial bitter almond oil
bitter almond oil synthetic
(phenyl)methanone
Artificial essential oil of almond
Ben zoyl hydride
Artifical essential oil of almond
2vj1
Benzaldehyde (natural)
Ethereal oil of bitter almonds
SCHEMBL573
Synthetic oil of bitter almond
AC1L18SM
AC1Q6PV7
Benzaldehyde [USAN]
Benzaldehyde, pharmaceutical secondary standard; traceable to USP
Bitter almond oil, synthetic
Oil Of bitter almond
Benzaldehyde (NF)
NATURAL RSTD CASSIA OIL DIST FLAVOR
WLN: VHR
Benzaldehyde, European Pharmacopoeia (EP) Reference Standard
KSC176K2J
ACMC-1C91Y
CHEMBL15972
LS-27
NSC7917
UN1990
B2379
BDBM60953
Benzaldehyde, United States Pharmacopeia (USP) Reference Standard
CTK0H6524
HMDB06115
HSDB 388
nchembio814-comp15
TA269SD04T
BIDD:ER0249
LS41490
RP18863
C00193
C00261
CCRIS 2376
D02314
DSSTox_CID_134
UNII-TA269SD04T
ZINC895145
AK109012
BENZALDEHYDE REACTION PRODUCTS WITH HEPTANAL DISTN. LIGHTS
DTXSID8039241
NA 1989
NSC 7917
NSC-7917
OR035988
OR192667
PL039416
A800226
Benzaldehyde, AR, >=99%
Benzaldehyde, LR, >=99%
CHEBI:17169
NCI-C56133
AJ-24149
ANW-14310
DSSTox_GSID_39241
SC-19173
BDBM50139371
Caswell No. 076
DSSTox_RID_79432
MFCD00003299
MFCD00801585
ZINC00895145
AI3-09931
Benzaldehyde, purified by redistillation, >=99.5%
Benzaldehyde, ReagentPlus(R), >=99%
DB-023673
KB-250682
LT00939687
ST24030100
TC-103055
AKOS000119172
EPA Pesticide Chemical Code 008601
ghl.PD_Mitscher_leg0.170
I01-1667
I14-7330
FEMA No. 2127
FT-0622622
Benzaldehyde, >=98%, FG, FCC
Benzaldehyde, for synthesis, 95.0%
I14-90980
Benzaldehyde, 98% 250g
Benzaldehyde, SAJ special grade, >=98.0%
Tox21_113069
Tox21_113244
Tox21_200634
100-52-7
Ald3-H_000012
Benzaldehyde, Vetec(TM) reagent grade, 98%
F1294-0144
MCULE-7744113682
NCGC00091819-01
NCGC00091819-02
NCGC00091819-03
NCGC00258188-01
Benzaldehyde, natural, >=98%, FCC, FG
CAS-100-52-7
EINECS 202-860-4
55279-75-9
SR-01000944375
Ald3.1-H_000160
Ald3.1-H_000479
Ald3.1-H_000798
5044-EP2269979A1
5044-EP2269990A1
5044-EP2272491A1
5044-EP2272827A1
5044-EP2275404A1
5044-EP2275411A2
5044-EP2275412A1
5044-EP2277858A1
5044-EP2277865A1
5044-EP2277878A1
5044-EP2281818A1
5044-EP2284157A1
5044-EP2286915A2
5044-EP2287152A2
5044-EP2287159A1
5044-EP2289868A1
5044-EP2292593A2
5044-EP2295402A2
5044-EP2295410A1
5044-EP2295441A2
5044-EP2298767A1
5044-EP2298776A1
5044-EP2301534A1
5044-EP2301536A1
5044-EP2301538A1
5044-EP2305625A1
5044-EP2305629A1
5044-EP2305662A1
5044-EP2305679A1
5044-EP2305687A1
5044-EP2305769A2
5044-EP2305808A1
5044-EP2308562A2
5044-EP2311451A1
5044-EP2311455A1
5044-EP2311806A2
5044-EP2311840A1
5044-EP2314295A1
5044-EP2314586A1
5044-EP2314587A1
5044-EP2314593A1
5044-EP2316450A1
5044-EP2316832A1
5044-EP2316833A1
5044-EP2371831A1
5044-EP2374454A1
5044-EP2374783A1
5044-EP2377841A1
5044-EP2380871A1
Benzaldehyde, purum, >=98.0% (GC)
53585-EP2305651A1
53585-EP2308854A1
Benzaldehyde [UN1990] [Class 9]
Benzaldehyde on polystyrene, 0.8-1.5 mmol/g
125826-EP2287158A1
125826-EP2295422A2
SR-01000944375-1
Benzaldehyde [UN1990] [Class 9]
Benzaldehyde, puriss. p.a., >=99.0% (GC)
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6
Microorganism:

Yes

IUPAC namebenzaldehyde
SMILESC1=CC=C(C=C1)C=O
InchiInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
FormulaC7H6O
PubChem ID240
Molweight106.124
LogP1.69
Atoms14
Bonds14
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Aldehydes Aldehyde

mVOC Specific Details

Volatilization
The Henry's Law constant for benzaldehyde is 2.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that benzaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 1.5 days (SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 14 days(SRC). Benzaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.27 mm Hg at 25 deg C(3).
Literature: (1) Betterton EA, Hoffmann MR; Environ Sci Technol 22: 1415-8 (1988) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ambrose D et al; J Chem Therm 7: 1143-57 (1975)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of benzaldehyde can be estimated to be 11(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzaldehyde is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 30, 2016: http://www2.epa.gov/tsca-screening-tools/ (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.27 mm Hg at 25 deg CAmbrose D et al; J Chem Therm 7: 1143-57 (1975)
MS-Links
1D-NMR-Links

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


Phenylmethanol

Mass-Spectra

Compound Details

Synonymous names
hydroxymethylbenzene
Alcoolbenzylique
Hydroxymethyl polystyrene
PENTADEOTEROBENZYL ALCOHOL
Phenylcarbinolum
Polystyrene crosslinked with divinylbenzene, hydroxymethylated
Benzencarbinol
Benzenecarbinol
benzenemethanol
benzenmethanol
Hydroxytoluene
Phenolcarbinol
phenylcarbinol
phenylmethanol
Benzalalcohol
benzylalcohol
Benzylalkohol
enzylalcohol
alcoholum benzylicum
alpha-hydroxytoluene
aplha-Hydroxytoluene
Benzalcohol
Benzylicum
Phenylmethyl alcohol
(Hydroxymethyl)polystyrene
Alcohol bencilico
Alcool benzylique
Averteax
Bentalol
Bentanol
Polystyrene cross-linked with divinylbenzene, hydroxymethylated
WVDDGKGOMKODPV-UHFFFAOYSA-N
a-Hydroxytoluene
Alcool benzilico
Aromatic alcohol
Aromatic primary alcohol
Benzene Carbinol
benzene-methanol
Benzoyl alcohol
Benzyl Alcohole
benzylic alcohol
Methanol benzene
Phenyl Methanol
Phenyl-Methanol
Ulesfia
(Hydroxymethyl)benzene
alpha-Toluenol
Benzal alcohol
benzyl alcohol
Benzyl alcohol Natural
Benzyl alkohol
BENZYL-ALCOHOL
OBZ
TOLUENE,ALPHA-HYDROXY
a-Toluenol
Benzyl alcohol polymer-bound
Benzyl alcohol, analytical standard
ACMC-1BQPG
Benzyl Alcohol Reagent ACS Grade
Itch-X
.alpha.-Hydroxytoluene
Babys Own Teething Gel
CHEMBL720
METHYL, HYDROXYPHENYL-
phenylmethan-1-ol
SCHEMBL147
Zilactin Early Relief Cold Sore
AC1L18SY
BENZYL ALCOHOL, ACS
Benzyl alcohol, polymer-bound
Nat. Benzyl Alcohol
StratoSpheres™ PL-HMS (Hydroxymethylstyrene) resin
Babys Own Gora Teething Lot
LKG8494WBH
Methanol, phenyl-
.alpha.-Toluenol
AC1Q7C20
Benzyl alcohol (natural)
HSDB 46
I765
KSC176G5N
Alcohol bencilico [INN-Spanish]
Alcoholum benzylicum [INN-Latin]
Alcool benzilico [DCIT]
NSC8044
TB 13G
UNII-LKG8494WBH
Alcool benzylique [INN-French]
B2378
BDBM16418
CTK0H6356
E1519
HMDB03119
Sunmorl BK 20
Ulesfia (TN)
WLN: Q1R
AS04466
BIDD:ER0248
DB06770
LS-307
LS41488
RP18893
Benzyl alcohol, European Pharmacopoeia (EP) Reference Standard
bmse000407
C00556
C03485
CCRIS 2081
D00077
DSSTox_CID_152
HMS3264B16
PINAPUR™ 9 BA-R
ZINC895302
AK146334
BBL011938
BC222892
Benzyl alcohol, pharmaceutical secondary standard; traceable to USP and PhEur
DTXSID5020152
Euxyl K 100
HY-B0892
Jsp000133
NSC 8044
NSC-8044
NSC760098
OR034579
OR214344
OR246346
SBB058558
STL163453
ZB015017
A800221
Benzyl alcohol, certified reference material, TraceCERT(R)
Benzyl alcohol, United States Pharmacopeia (USP) Reference Standard
CHEBI:17987
NCI-C06111
AJ-24171
Benzyl alcohol [USAN:INN:JAN]
Caswell No. 081F
DSSTox_GSID_20152
SC-47293
Baby's Own Teething Gel 2.5%
BB_SC-7027
DSSTox_RID_75404
MFCD00004599
MFCD03792087
ZINC00895302
AI3-01680
Benzyl alcohol, LR, >=99%
Benzyl alcohol, tested according to Ph.Eur.
CCG-213843
KB-200532
NSC-760098
RTR-033774
ST24048908
ST51028320
TR-033774
AKOS000119907
Benzyl alcohol (JP15/NF)
EPA Pesticide Chemical Code 009502
I01-4406
J-000153
BRN 0878307
FEMA No. 2137
FT-0622812
FT-0673838
Benzyl alcohol (JP17/NF/INN)
Benzyl alcohol, ReagentPlus(R), >=99%
Z955123784
Benzyl alcohol, anhydrous, 99.8%
Tox21_111172
Tox21_202447
Tox21_300044
100-51-6
Benzyl alcohol, natural, >=98%, FG
F0001-0019
Benzyl alcohol on polystyrene, 3.5 mmol/g
Benzyl alcohol, ACS reagent, >=99.0%
Benzyl alcohol, AR, >=99.5%
1336-27-2
Baby's Own Teething Gel - 2.5%
Benzyl alcohol, >=99%, FCC, FG
MCULE-6011707909
NCGC00091865-01
NCGC00091865-02
NCGC00091865-03
NCGC00091865-04
NCGC00254154-01
NCGC00259996-01
AB01563201_01
Benzyl alcohol, 99% 250g
Benzyl alcohol, SAJ special grade, >=99.0%
CAS-100-51-6
EINECS 202-859-9
66072-40-0
Benzyl alcohol, SAJ first grade, >=98.5%
Benzyl alcohol, Vetec(TM) reagent grade, 98%
Pharmakon1600-01502555
SR-01000872610
185532-71-2
3983-EP2269992A1
3983-EP2270004A1
3983-EP2270005A1
3983-EP2270011A1
3983-EP2270505A1
3983-EP2272516A2
3983-EP2272813A2
3983-EP2272817A1
3983-EP2272822A1
3983-EP2272825A2
3983-EP2272841A1
3983-EP2274983A1
3983-EP2275102A1
3983-EP2275401A1
3983-EP2275411A2
3983-EP2275414A1
3983-EP2275425A1
3983-EP2277565A2
3983-EP2277566A2
3983-EP2277567A1
3983-EP2277568A2
3983-EP2277569A2
3983-EP2277570A2
3983-EP2277848A1
3983-EP2277867A2
3983-EP2277876A1
3983-EP2277879A1
3983-EP2279750A1
3983-EP2280001A1
3983-EP2280003A2
3983-EP2280005A1
3983-EP2280008A2
3983-EP2280010A2
3983-EP2280012A2
3983-EP2281823A2
3983-EP2284149A1
3983-EP2284160A1
3983-EP2287155A1
3983-EP2287160A1
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BENZYL ALCOHOL, U.S.P./N.F.
MolPort-001-783-216
Benzyl alcohol, PharmaGrade, USP/NF, Ph Eur, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production.
SR-01000872610-3
Benzyl alcohol, p.a., ACS reagent, 99.0%
4-06-00-02222 (Beilstein Handbook Reference)
3762963D-6C2A-4BFF-AD94-3180E51BCA68
(Hydroxymethyl)polystyrene, 200-400 mesh, extent of labeling: ~1.7 mmol/g loading
(Hydroxymethyl)polystyrene, 200-500 mesh, extent of labeling: ~1.1 mmol/g loading
Benzyl alcohol, puriss. p.a., ACS reagent, >=99.0% (GC)
Benzyl alcohol, puriss., meets analytical specification of Ph.??Eur., BP, NF, 99-100.5% (GC)
StratoSpheres(TM) PL-HMS (Hydroxymethylstyrene) resin, 50-100 mesh, extent of labeling: 2.0 mmol loading, 1 % cross-linked
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 2.0-3.0 mmol loading, 1 % cross-linked
InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 0.5-1.0 mmol/g loading, 1 % cross-linked with divinylbenzene
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 1.0-1.5 mmol/g loading, 1 % cross-linked
Benzyl alcohol, polymer-bound, 100-200 mesh, extent of labeling: 1.0-2.0 mmol/g loading, 1 % cross-linked with divinylbenzene
Benzyl alcohol, polymer-bound, 100-200 mesh, extent of labeling: 0.5-1.0 mmol/g loading, 1 % cross-linked
Microorganism:

Yes

IUPAC namephenylmethanol
SMILESC1=CC=C(C=C1)CO
InchiInChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
FormulaC7H8O
PubChem ID244
Molweight108.14
LogP1.21
Atoms16
Bonds16
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationBenzenoids Alcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for benzyl alcohol is 3.37X10-7 atm cu m/mole(1). This Henry's Law constant indicates that benzyl alcohol is expected to be essentially nonvolatile from water and moist soil surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 113 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 825 days(SRC). Benzyl alcohol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 9.4X10-2 mm Hg(3).
Literature: (1) Abraham MH et al; J Pharm Sci 83: 1085-100 (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
Experimental Koc values for benzyl alcohol were <5 for three different soils; Apison (0.11% organic carbon), Fullerton (0.06% organic carbon), and Dormont (1.2% organic carbon)(1). An experimental Koc of 15 was determined for benzyl alcohol on a red-brown Australian soil (1.09% organic carbon)(2,3). A log Koc of 1.43 has also been reported(4). According to a classification scheme(5), these Koc values suggest that benzyl alcohol is expected to have very high mobility in soil.
Literature: (1) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986) (2) Briggs GG; Aust J Soil Res 19: 61-8 (1981) (3) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (4) Xu F et al; J Environ Qual 30: 1618-23 (2001) (5) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.094 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

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


1H-indole

Mass-Spectra

Compound Details

Synonymous names
Benzopyrrole
benzazole
SIKJAQJRHWYJAI-UHFFFAOYSA-N
indole
indolyl
Ketole
Indol
IND
Indole, analytical standard
1-Azaindene
1-Benzazole
Benzo[b]pyrrole
1H-Indole
SCHEMBL698
AC1L1A1Q
AC1Q4W0V
185l
2,3-Benzopyrrole
I908
Indole (natural)
KSC175K9T
1-H-indole
1H-Benzo[b]pyrrole
2,3-Benzopyrole
CHEMBL15844
Indol [German]
INDOLE BENZO-PYRROLE
Indole, 7
NSC1964
1-Benzo(b)pyrrole
CTK0H5599
HMDB00738
HSDB 599
I0021
Indole (white flake)
Indole, >=99%
BIDD:GT0304
DB04532
Indole, 98%
RP19282
SCHEMBL940818
STR01201
8724FJW4M5
bmse000097
C00463
CCRIS 4421
DSSTox_CID_737
Indole (8CI)
2,3-Benzopyrrole, ketole
AK105886
BBL011739
CG-0501
DTXSID0020737
HE009164
HE115567
HE299716
HE301357
LS-2832
NSC 1964
NSC-1964
SBB055980
SCHEMBL1921769
SCHEMBL9559244
STL163380
1H-indol-1-yl
ACMC-209a84
CHEBI:16881
I-0800
I-0810
UNII-8724FJW4M5
W-1785
AB1009465
AJ-64954
AN-22831
ANW-17522
BP-10563
Caswell No. 498B
CJ-14563
DSSTox_GSID_20737
KB-12260
LS-82069
SC-19025
ST2408915
TRA0047977
WLN: T56 BMJ
BB_NC-2223
BDBM50094702
DSSTox_RID_75761
MFCD00005607
ZINC14516984
AI3-01540
CS-W001132
Indole, >=99%, FG
RTR-003417
ST51046571
TR-003417
1H-Indole (9CI)
AKOS000119629
EPA Pesticide Chemical Code 025000
I14-3233
Z57833933
FEMA No. 2593
FT-0627211
FT-0627227
Tox21_112536
Tox21_201677
Tox21_302937
120-72-9
F2190-0647
Indole, 99% 50g
1H-Benzo[b]pyrrole; 2,3-Benzopyrrole
MCULE-9442796928
NCGC00167539-01
NCGC00167539-02
NCGC00167539-03
NCGC00256348-01
NCGC00259226-01
CAS-120-72-9
EINECS 204-420-7
SR-01000944736
Tox21_112536_1
5189-EP2269978A2
5189-EP2269985A2
5189-EP2269991A2
5189-EP2270006A1
5189-EP2270010A1
5189-EP2270011A1
5189-EP2270505A1
5189-EP2272491A1
5189-EP2272509A1
5189-EP2272517A1
5189-EP2272813A2
5189-EP2272832A1
5189-EP2272972A1
5189-EP2272973A1
5189-EP2275105A1
5189-EP2275395A2
5189-EP2275401A1
5189-EP2275412A1
5189-EP2275420A1
5189-EP2277858A1
5189-EP2277862A2
5189-EP2277872A1
5189-EP2277874A1
5189-EP2279183A1
5189-EP2279184A1
5189-EP2280000A1
5189-EP2280008A2
5189-EP2280012A2
5189-EP2281563A1
5189-EP2281815A1
5189-EP2281818A1
5189-EP2281824A1
5189-EP2284150A2
5189-EP2284151A2
5189-EP2284152A2
5189-EP2284153A2
5189-EP2284155A2
5189-EP2284156A2
5189-EP2284157A1
5189-EP2284158A1
5189-EP2284164A2
5189-EP2284920A1
5189-EP2287140A2
5189-EP2287148A2
5189-EP2287150A2
5189-EP2287155A1
5189-EP2287165A2
5189-EP2287166A2
5189-EP2289510A1
5189-EP2289871A1
5189-EP2289890A1
5189-EP2292586A2
5189-EP2292590A2
5189-EP2292592A1
5189-EP2292593A2
5189-EP2292604A2
5189-EP2292606A1
5189-EP2292611A1
5189-EP2292620A2
5189-EP2292630A1
5189-EP2295409A1
5189-EP2295419A2
5189-EP2295429A1
5189-EP2295432A1
5189-EP2295433A2
5189-EP2295503A1
5189-EP2298732A1
5189-EP2298737A1
5189-EP2298738A1
5189-EP2298740A1
5189-EP2298755A1
5189-EP2298764A1
5189-EP2298765A1
5189-EP2298766A1
5189-EP2298767A1
5189-EP2298770A1
5189-EP2298774A1
5189-EP2301536A1
5189-EP2301538A1
5189-EP2301912A2
5189-EP2301913A1
5189-EP2301914A1
5189-EP2301916A2
5189-EP2301918A1
5189-EP2301921A1
5189-EP2301923A1
5189-EP2301926A1
5189-EP2301931A1
5189-EP2301933A1
5189-EP2301937A1
5189-EP2305219A1
5189-EP2305250A1
5189-EP2305637A2
5189-EP2305640A2
5189-EP2305643A1
5189-EP2305644A1
5189-EP2305648A1
5189-EP2305651A1
5189-EP2305653A1
5189-EP2305657A2
5189-EP2305658A1
5189-EP2305695A2
5189-EP2305696A2
5189-EP2305697A2
5189-EP2305698A2
5189-EP2305808A1
5189-EP2308510A1
5189-EP2308562A2
5189-EP2308832A1
5189-EP2308839A1
5189-EP2308840A1
5189-EP2308848A1
5189-EP2308849A1
5189-EP2308850A1
5189-EP2308854A1
5189-EP2308863A1
5189-EP2308867A2
5189-EP2308870A2
5189-EP2308871A1
5189-EP2311455A1
5189-EP2311796A1
5189-EP2311797A1
5189-EP2311798A1
5189-EP2311799A1
5189-EP2311808A1
5189-EP2311825A1
5189-EP2311827A1
5189-EP2311829A1
5189-EP2311830A1
5189-EP2311831A1
5189-EP2311842A2
5189-EP2314575A1
5189-EP2314576A1
5189-EP2314587A1
5189-EP2314588A1
5189-EP2315303A1
5189-EP2316452A1
5189-EP2316459A1
5189-EP2316470A2
5189-EP2316824A1
5189-EP2316832A1
5189-EP2316833A1
5189-EP2316836A1
5189-EP2316974A1
5189-EP2371811A2
5189-EP2371831A1
5189-EP2372017A1
5189-EP2372804A1
5189-EP2374454A1
5189-EP2378585A1
MolPort-001-738-532
46560-EP2275412A1
46560-EP2287158A1
46560-EP2287159A1
46560-EP2308871A1
46560-EP2311826A2
56185-EP2289892A1
56185-EP2298738A1
56185-EP2308871A1
Indole, 9CI, 8CI; N-(4-Methylbenzenesulfonyl)
SR-01000944736-1
Indole, puriss., >=98.5% (GC)
InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9
Microorganism:

Yes

IUPAC name1H-indole
SMILESC1=CC=C2C(=C1)C=CN2
InchiInChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
FormulaC8H7N
PubChem ID798
Molweight117.151
LogP2.07
Atoms16
Bonds17
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationIndole indoles nitrogen compounds

mVOC Specific Details

Boiling Point
DegreeReference
254 °CPhysProp
253 deg C @ 762 mm Hg; 128-133 deg C @ 28 mm HgBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 851
Volatilization
The Henry's Law constant for indole is estimated as 5.3X10-7 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 0.0122 mm Hg(1), and water solubility, 3560 mg/l(2). This value indicates that indole will be essentially nonvolatile from water surfaces(3,SRC). Indole's Henry's Law constant(1,2,SRC) indicates that volatilization from moist soil surfaces should not occur(SRC).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. HOuston,TX: Gulf Publ Co (1994) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Ver 5. College of Pharmacy, University of Arizona - Tucson, AZ. PC Ver (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
A Koc of 187 was measured for indole on a synthetic soil consisting of 88-90% sand, 10% clay and 0-2% humic acid(1). The Koc of indole is estimated as approximately 350(SRC), using a measured log Kow of 2.14(2) and a regression-derived equation(3,SRC). According to a recommended classification scheme(4), these Koc values suggest that indole has moderate mobility in soil(SRC).
Literature: (1) Rebhun M et al; Water Res 26: 79-84 (1992) (2) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Amer Chem Soc, Washington, DC. p. 6 (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (4) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.0122 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. Gulf Publishing Co.: Houston, TX (1994)
MS-Links
MS-MS Spectrum 225355
MS-MS Spectrum 225356
MS-MS Spectrum 183055
MS-MS Spectrum 225360
MS-MS Spectrum 182706
MS-MS Spectrum 225361
MS-MS Spectrum 225351
MS-MS Spectrum 183056
MS-MS Spectrum 225354
MS-MS Spectrum 182708
MS-MS Spectrum 225353
MS-MS Spectrum 182707
MS-MS Spectrum 1047 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4590 - EI-B (MX-1303) Positive
MS-MS Spectrum 1049 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 225352
MS-MS Spectrum 225359
MS-MS Spectrum 225358
MS-MS Spectrum 225362
MS-MS Spectrum 1048 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4592 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 225357
MS-MS Spectrum 4593 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 4591 - EI-B (Unknown) Positive
MS-MS Spectrum 183054
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaEnterobacter Spp.It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaEscherichia ColiRegulation of expression of multi-drug exporter genes and inhibition of biofilm formation of Escherichia coli, Pseudomonas fluorescens and Pseudomonas aeruginosa.Ryan and Dow JM, 2008
BacteriaEscherichia Coli ATCC15547American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli O157:H7China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaEscherichia Coli StrainsIt is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaHaemophilus InfluenzaeclinicPreti., 2009
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaKlebsiella Sp.It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaLoktanella Sp. Bio-204It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaPseudomonas Aeruginosa PUPa3n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Odorifera DSM 4582n/aWeise et al., 2014
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaShigella Flexneri CGCMCC 1.1868China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
Fungi Aspergillus ClavatusSeifert and King 1982
FungiPleurotus CystidiosusnanaUsami et al., 2014
Fungi Puccinia PunctiformisConnick and French 1991
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBurkholderia Andropogonis LMG 2129MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Fungorum LMG 16225MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaEnterobacter Spp.n/an/a
BacteriaEscherichia Colin/an/a
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaEscherichia Coli O157:H7Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaEscherichia Coli OP50 LB, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli Strainsn/an/a
BacteriaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaKlebsiella Sp.n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaPseudomonas Aeruginosa PUPa3LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas ChlororaphisLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida ISOfLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Odorifera DSM 4582NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans B5aMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaShigella Flexnerin/an/a
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaStenotrophomonas Rhizophilla Ep10-p69MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi Aspergillus Clavatusno
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
Fungi Puccinia Punctiformisno


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
Microorganism:

Yes

IUPAC name3-methylbutan-1-ol
SMILESCC(C)CCO
InchiInChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
Formula(CH3)2CHCH2CH2OH
PubChem ID31260
Molweight88.15
LogP1.09
Atoms18
Bonds17
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols 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
PressureReference
2.37 mm Hg @ 25 deg CRiddick, 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
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiMuscodor Albus CZ-621rye grainsCorcuff et al., 2011
FungiMuscodor CrispansWild pineapple plant, Ananas ananassoidesMitchell et al., 2010
FungiPhoma Sp.n/aStrobel et al., 2014
FungiPhomopsis Sp.naendophyte of Odontoglossum sp.Singh et al., 2011
FungiTrichoderma Atroviriden/aCrutcher et al., 2013
FungiTrichoderma Virensn/aCrutcher et al., 2013
BacteriaArthrobacter Agilis UMCV2narhizosphere of maize plantsVelázquez-Becerra et al.,2011
FungiAspergillus Flavusn/aStotzky and Schenk, 1976
FungiBoletus Variegatusn/aStotzky and Schenk, 1976
FungiNeurospora Sitophila ATCC 46892n/aPastore et al.,1994
FungiNeurospora Sp.n/aPastore et al.,1994
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Kururiensis LMG 19447n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaBurkholderia Sordidicola LMG 22029n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaBurkholderia Thailandensis LMG 20219n/aBlom et al., 2011
BacteriaBurkholderia Tropica LMG 22274n/aBlom et al., 2011
BacteriaBurkholderia Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaCupriavidus Necator LMG 1199n/aBlom et al., 2011
BacteriaEnterobacter AgglomeransAmherst collectionEpsky et al. 1998
BacteriaEnterobacter Cloacaen/aArnold and Senter, 1998
BacteriaEnterobacter Cloacae SM 639naubiquitary,intestinalSchoeller et al., 1997
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaEscherichia Coli ATCC15547American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaHaemophilus Influenzaehumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
BacteriaL Isteria Monocytogenesn/aArnold and Senter, 1998
BacteriaLactobacillus Caseifermented milkGallegos et al. 2017
BacteriaLactobacillus Lactis Subsp. CremorisSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Lactis Subsp. LactisSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Paracasei Subsp ParacaseiSpanish strain collection CECTGallegos et al. 2017
BacteriaLegionella Pneumophilahumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaLimnobacter Thiooxidans LMG 19593n/aBlom et al., 2011
BacteriaMoraxella Catarrhalishumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaMycobacterium Bovisn/aMCNerney et al., 2013
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaPseudomonas Aeruginosan/aArnold and Senter, 1998
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaPseudomonas Perolens ATCC 10757nasterile fish muscle (Sebastes melanops)Miller et al., 1973
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSalmonella Enteritidisn/aArnold and Senter, 1998
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
BacteriaThermomonospora Fusca DSM 43792nasoilWilkins, 1996
FungiArmillaria Mellean/aMueller et al., 2013
FungiAspergillus Candiduscompost Fischer et al. 2052
FungiAspergillus Fumigatuscompost Fischer et al. 2052
FungiAspergillus Fumigatus Strain FGSC A1163Heddergott et al. 2014
FungiAspergillus Ornatusn/aMeruva et al., 2004
FungiAspergillus VersicolorSchleibinger et al.,2005
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiAspergillus Vesicolorcompost Fischer et al. 2052
FungiAureobasidium Pullulans FN868849attracts waspsisolated from apples (with lepidopteran orchard pests)Davis et al., 2012
FungiCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEmericella Nidulanscompost Fischer et al. 2052
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiFusarium SpPierce et al. 1991
FungiHansenula Holstiiwhole beetles, beetle guts, loblolly pineBrand et al. 1977
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiPaecilomyces Variotiicompost Fischer et al. 2052
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPencillium ChrysogenumNoneNoneMeruva et al., 2004
FungiPenicillium Aurantiogriseumn/aBoerjesson et al., 1990
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Chrysogenumn/aMeruva et al., 2004
FungiPenicillium Clavigerumcompost Fischer et al. 2052
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPenicillium CorymbiferumPierce et al. 1991
FungiPenicillium Crustosumcompost Fischer et al. 2052
FungiPenicillium Glabrumcompost Fischer et al. 2052
FungiPenicillium Sp.n/aBjurman et al., 1997
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
FungiPholiota Squarrosan/aMueller et al., 2013
FungiRhizopus Stolonifern/aMeruva et al., 2004
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiSaccharomyces Cerevisiae CR1control citrus black spot disease fermentation processesToffano et al. 2017
FungiScolulariopsis BrevicaulisPierce et al. 1991
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma Viriden/aMueller et al., 2013
FungiTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
FungiTuber Borchiin/aSplivallo et al., 2007
FungiTuber Excavatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
FungiVerticillium Longisporumn/aMueller et al., 2013
FungiXylaria Sp.phytotoxic on the seed germination, root elongation and seedling respiration of Am. Hypochondriacus and S. lycopersicumHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
FungiAmpelomyces Sp. F-a-3nanaNaznin et al., 2014
FungiPhoma Sp. GS8-3nanaNaznin et al., 2014
FungiGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2014
BacteriaActinomycetes Spp.Is an attractant of the Caribbean fruit fly Anastrepha suspensa. Schulz and Dickschat, 2007
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaLactobacillus Rhamnosus LSL 212nanaPogačić et al., 2016
BacteriaSerratia Odorifera DSM 4582n/aWeise et al., 2014
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudomonas Putida BP25nablack pepper rootSheoran et al., 2015
BacteriaPseudomonas Putida BP25Rpositive influence of the plant root growth and protection against soil-borne pathogensSheoran et al., 2015
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaEscherichia Colimilk of cowsHettinga et al 2010
BacteriaSerratia Proteamaculans 94naspoiled meatPopova et al., 2014
BacteriaStreptococcus Dysgalactiaen/aHettinga et al., 2008
Fungi Chalaropsis ThielaviodesCollins 1961
FungiTrichoderma VirideHung et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiMuscodor Albus CZ-621Headspace sampler/GC-MSYes
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MSYes
FungiPhoma Sp.n/aSolid phase microextraction (SPME)
FungiPhomopsis Sp.PDA mediumSPME-GC/MSYes
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS
BacteriaArthrobacter Agilis UMCV2LB mediumSPME-GC/MSNo
FungiAspergillus Flavusn/an/a
FungiBoletus Variegatusn/an/a
FungiNeurospora Sitophila ATCC 46892Malt extractHeadspace/gas chromatography
FungiNeurospora Sp.Malt extractHeadspace/gas chromatography
BacteriaBacillus Cereus B-569LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Andropogonis LMG 2129LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Fungorum LMG 16225LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Kururiensis LMG 19447LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sordidicola LMG 22029MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Terricola LMG 20594LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Thailandensis LMG 20219LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica LMG 22274LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Xenovorans LMG 21463LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaCupriavidus Necator LMG 1199LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEnterobacter AgglomeransTSAcapillary GCno
BacteriaEnterobacter CloacaeHS-SPME/GC-MS
BacteriaEnterobacter Cloacae SM 639AB medium + 1% citrateGC-FID,GC/MS
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
BacteriaEscherichia Coli OP50LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaHaemophilus Influenzaeblood culture mediumSPME-GC-MSno
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno
BacteriaL Isteria MonocytogenesHS-SPME/GC-MS
BacteriaLactobacillus CaseiMRS agarGC-IMSyes
BacteriaLactobacillus Lactis Subsp. CremorisMRS agarGC-IMSyes
BacteriaLactobacillus Lactis Subsp. LactisMRS agarGC-IMSyes
BacteriaLactobacillus Paracasei Subsp ParacaseiMRS agarGC-IMSyes
BacteriaLegionella Pneumophilablood culture mediumSPME-GC-MSno
BacteriaLimnobacter Thiooxidans LMG 19593LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaMoraxella Catarrhalisblood culture mediumSPME-GC-MSno
BacteriaMycobacterium BovisLoewenstein-Jensen mediaHeadspace analyze / SIFT-MS and TD-GC-MS.
BacteriaPandoraea Norimbergensis LMG 18379MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas AeruginosaHS-SPME/GC-MS
BacteriaPseudomonas ChlororaphisLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Fluorescens WCS 417rLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Perolens ATCC 10757Trypticase soil agar (BBL)GC/MS
BacteriaPseudomonas Putida ISOfLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSalmonella EnteritidisHS-SPME/GC-MS
BacteriaSerratia Entomophilia A1MO2LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans 42Mn/an/a
BacteriaSerratia Proteamaculans B5aLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStaphylococcus Sciuri869 liquid mediumSPME-GC/MS
BacteriaStenotrophomonas Rhizophilla Ep10-p69LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/an/a
BacteriaStreptomyces Antibioticus CBS 659.68n/an/a
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 13387n/an/a
BacteriaStreptomyces Aureofaciens ETH 28832n/an/a
BacteriaStreptomyces Coelicolor ATCC 21666n/an/a
BacteriaStreptomyces Coelicolor DSM 40233n/an/a
BacteriaStreptomyces Diastatochromogenes ETH 18822n/an/a
BacteriaStreptomyces Diastatochromogenes IFO 13814n/an/a
BacteriaStreptomyces Griseus ATCC 23345n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hirsutus ETH 1666n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Hygroscopicus IFO 13255n/an/a
BacteriaStreptomyces Murinus DSM 40091n/an/a
BacteriaStreptomyces Murinus NRRL 8171n/an/a
BacteriaStreptomyces Olivaceus ETH 6445n/an/a
BacteriaStreptomyces Olivaceus ETH 7437n/an/a
BacteriaStreptomyces Rishiriensis AMI 224n/an/a
BacteriaStreptomyces Spp. AMI 240n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
BacteriaThermomonospora Fusca DSM 43792Nutrient agar CM3GC/MS
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiAspergillus Candidusyest extract sucroseTenax/GC-MSno
FungiAspergillus Fumigatusyest extract sucroseTenax/GC-MSno
FungiAspergillus Fumigatus Strain FGSC A1163Brian`s broth, AMM, RPMI 1658SPME / GC-MS
FungiAspergillus OrnatusPotato dextrose agarClosedloop stripping analysis and GC/TOF-MS.
FungiAspergillus Versicoloringrain wallpaperGC/MS-SIMYes
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiAspergillus Vesicoloryest extract sucroseTenax/GC-MSno
FungiAureobasidium Pullulans FN868849Sabouraud Dextrose AgarGC/FIDYes
FungiCandida Shehataeyeast malt agarSPME, GC-MSyes
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEmericella Nidulansyest extract sucroseTenax/GC-MSno
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiFusarium SpGC-FIDyes
FungiHansenula HolstiiPYGGC-MSno
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
FungiPaecilomyces Variotiiyest extract sucroseTenax/GC-MSno
FungiPaecilomyces Variotii BainDG18,MEAGC/MS
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPencillium ChrysogenumPotato dextrose agarClosedloop stripping analysis and GC/TOF-MS.Yes
FungiPenicillium Aurantiogriseumn/an/a
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium ChrysogenumPotato dextrose agarClosedloop stripping analysis and GC/TOF-MS.
FungiPenicillium Clavigerumyest extract sucroseTenax/GC-MSno
FungiPenicillium Commune PittDG18,MEAGC/MS
FungiPenicillium CorymbiferumGC-FIDyes
FungiPenicillium Crustosumyest extract sucroseTenax/GC-MSno
FungiPenicillium Glabrumyest extract sucroseTenax/GC-MSno
FungiPenicillium Sp.n/an/a
FungiPhialophora Fastigiata ConantDG18GC/MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiRhizopus StoloniferPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiSaccharomyces Cerevisiae CR1YEPDAGC/MSno
FungiScolulariopsis BrevicaulisGC-FIDyes
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichodema PseudokoningiiMalt extract/Low mediumGC/MS
FungiTrichodema VirideLow mediumGC/MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Borchiin/an/a
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
FungiAmpelomyces Sp. F-a-3naSPME-GC/MSNo
FungiPhoma Sp. GS8-3naSPME-GC/MSNo
FungiGeotrichum Candidummedium 863SPME-GC-MSyes
BacteriaActinomycetes Spp.n/an/a
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaBacillus Amyloliquefaciens UCMB5113naGC/MSNo
BacteriaLactobacillus Rhamnosus LSL 212curd-based broth mediumGC/MSYes
BacteriaSerratia Odorifera DSM 4582NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans 568NBIIHeadspace trapping/ GC-MS
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudomonas Putida BP25Luria Bertani AgarHeadspace GC/MSNo
BacteriaPseudomonas Putida BP25RTSBPropak Q adsorbent trap/GC-MS
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno
BacteriaClostridium Sp.n/an/a
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaEscherichia ColiGCMS DSQno
BacteriaSerratia Proteamaculans 94LB mediumSPME-GC/MSNo
BacteriaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS
Fungi Chalaropsis Thielaviodesno
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes


Methylcyclohexane

Mass-Spectra

Compound Details

Synonymous names
Hexahydroxytoluene
Cyclohexylmethane
Methylcyclohexan
METHYLCYCLOHEXANE
Metylocykloheksan
Hexahydrotoluene|
Hexahydrotoluene
Toluene hexahydride
Methylcyclohexane, analytical standard
UAEPNZWRGJTJPN-UHFFFAOYSA-N
methyl-cyclohexane
methyl cyclohexane
2-methylcyclohexane
Sextone B
AC1L1PYC
Metylocykloheksan [Polish]
Methylcyclohexane, 99%
Toluene, hexahydro-
Cyclohexane, methyl-
Methylcyclohexane, spectrophotometric grade, 99%
H5WXT3SV31
KSC175Q5R
Methylcyclohexane, anhydrous, >=99%
HSDB 98
UNII-H5WXT3SV31
UN2296
7779AF
ACMC-1BU50
NSC9391
CTK0H5858
M0627
M0244
RL00379
CYCLOHEXYL, 4-METHYL-
CYCLOHEXYL, 3-METHYL-
CYCLOHEXYL, 2-METHYL-
CYCLOHEXYL, 1-METHYL-
OR269185
DTXSID0047749
OR241405
SBB061163
OR230063
OR127568
OR127567
OR035590
UN 2296
NSC-9391
NSC 9391
ZINC1699964
A801936
SC-79075
WLN: L6TJ A1
AN-22532
ANW-41957
CJ-06663
DSSTox_GSID_47749
TRA0058167
Methylcyclohexane, ReagentPlus(R), 99%
KB-54751
LS-56923
ZINC01699964
MFCD00001497
DSSTox_CID_27733
LMFA11000660
AI3-18132
ST51047217
TX-012444
J-522692
AKOS015842776
I14-6753
Methylcyclohexane, 99% 100g
FT-0628720
I14-21020
Tox21_303867
Methylcyclohexane [UN2296] [Flammable liquid]
108-87-2
MCULE-3843525768
NCGC00357267-01
Methylcyclohexane [UN2296] [Flammable liquid]
EINECS 203-624-3
CAS-108-87-2
MolPort-001-785-800
135576-EP2292608A1
135576-EP2289881A1
135576-EP2287164A1
135576-EP2277870A1
135576-EP2277869A1
135576-EP2277868A1
Methylcyclohexane, purum, absolute, over molecular sieve (H2O <=0.005%), >=98.0% (GC)
InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H
Microorganism:

Yes

IUPAC namemethylcyclohexane
SMILESCC1CCCCC1
InchiInChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
FormulaC6H11CH3
PubChem ID7962
Molweight98.189
LogP2.95
Atoms21
Bonds21
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes

mVOC Specific Details

Vapor Pressure
PressureReference
46 MM HG @ 25 DEG CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHaemophilus Influenzaecould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaMoraxella Catarrhaliscould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaHaemophilus Influenzaeinfectious bacterial activityhumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaLegionella Pneumophilainfectious bacterial activityhumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaMoraxella Catarrhalisinfectious bacterial activityhumans, respiratory infectionsAbd El Qader et al. 2015
FungiTrichodema Viriden/aWheatley et al., 1997
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHaemophilus Influenzaeblood cultureSPME/GC-MS No
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaMoraxella Catarrhalisblood cultureSPME/GC-MS No
BacteriaHaemophilus Influenzaeblood culture mediumSPME-GC-MSno
BacteriaLegionella Pneumophilablood culture mediumSPME-GC-MSno
BacteriaMoraxella Catarrhalisblood culture mediumSPME-GC-MSno
FungiTrichodema VirideMalt extract/Low mediumGC/MS
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS


Trimethyl-(2-trimethylsilylphenyl)silane

Mass-Spectra

Compound Details

Synonymous names
YHMJZIJXVNRXIN-UHFFFAOYSA-N
trimethyl-(2-trimethylsilylphenyl)silane
AC1LAT3B
Trimethyl[2-(trimethylsilyl)phenyl]silane
1,2-PHENYLENEBIS(TRIMETHYLSILANE)
ACMC-1C8D9
CTK4D3959
Trimethyl[2-(trimethylsilyl)phenyl]silane #
1,2-Bis(trimethylsilyl)benzene
OR020911
OR115433
DTXSID30334143
FCH1325490
ANW-22526
C-52643
MFCD00015590
ST50410986
TR-007548
ZINC169818098
Benzene,1,2-bis(trimethylsilyl)-
AKOS015840092
I14-63615
MCULE-6388806568
17151-09-6
IUPAC nametrimethyl-(2-trimethylsilylphenyl)silane
SMILESC[Si](C)(C)C1=CC=CC=C1[Si](C)(C)C
InchiInChI=1S/C12H22Si2/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6/h7-10H,1-6H3
FormulaC12H22Si2
PubChem ID519794
Molweight222.478
LogP5.22
Atoms36
Bonds36
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationOrganosilicon compounds benzenoids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHaemophilus Influenzaecould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaMoraxella Catarrhaliscould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaHaemophilus Influenzaehumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaLegionella Pneumophilahumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaMoraxella Catarrhalishumans, respiratory infectionsAbd El Qader et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHaemophilus Influenzaeblood cultureSPME/GC-MS No
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaMoraxella Catarrhalisblood cultureSPME/GC-MS No
BacteriaHaemophilus Influenzaeblood culture mediumSPME-GC-MSno
BacteriaLegionella Pneumophilablood culture mediumSPME-GC-MSno
BacteriaMoraxella Catarrhalisblood culture mediumSPME-GC-MSno


7-methyl-1,8-naphthyridin-2-amine

Compound Details

Synonymous names
ZIFGWWCUONMOLI-UHFFFAOYSA-N
AMND
AC1LC4Y2
4934AD
CTK0E7392
BBL003691
STK895670
SCHEMBL2901701
FCH919566
AK118008
HE034265
W-4121
Ambcb4017230
DTXSID70344100
AJ-84975
AB0134438
MFCD06408360
ZINC32198129
ZX-AN011716
ZX-CM004772
ALBB-012928
AKOS005173872
I05-1472
J-009351
FT-0645252
3B1-001720
2-methyl-7-amino-1,8-naphthyridine
2-Amino-7-methyl-1,8-naphthyridine
7-methyl-1,8-naphthyridin-2-amine
MCULE-9955824237
1568-93-0
7-Methyl[1,8]naphthyridin-2-amine #
MolPort-000-165-135
1,8-Naphthyridine, 2-amino-7-methyl-
1,8-Naphthyridin-2-amine, 7-methyl-
Microorganism:

Yes

IUPAC name7-methyl-1,8-naphthyridin-2-amine
SMILESCC1=NC2=C(C=C1)C=CC(=N2)N
InchiInChI=1S/C9H9N3/c1-6-2-3-7-4-5-8(10)12-9(7)11-6/h2-5H,1H3,(H2,10,11,12)
FormulaC9H9N3
PubChem ID594420
Molweight159.192
LogP1.14
Atoms21
Bonds22
H-bond Acceptor3
H-bond Donor1
Chemical Classificationamines pyridines naphthyridines nitrogen containing compounds heterocyclic compounds nitogen compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaMoraxella Catarrhaliscould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaHaemophilus Influenzaehumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaLegionella Pneumophilahumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaMoraxella Catarrhalishumans, respiratory infectionsAbd El Qader et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaMoraxella Catarrhalisblood cultureSPME/GC-MS No
BacteriaHaemophilus Influenzaeblood culture mediumSPME-GC-MSno
BacteriaLegionella Pneumophilablood culture mediumSPME-GC-MSno
BacteriaMoraxella Catarrhalisblood culture mediumSPME-GC-MSno


6-ethyloctan-3-yloxy-dimethyl-trimethylsilylsilane

Compound Details

Synonymous names
OJEGHOUUGQBBLI-UHFFFAOYSA-N
3-Ethyl-6-pentamethyldisilyloxyoctane
6-ethyloctan-3-yloxy-dimethyl-trimethylsilylsilane
AC1LBW62
1,4-Diethylhexyl 1,1,2,2,2-pentamethyldisilanyl ether #
IUPAC name6-ethyloctan-3-yloxy-dimethyl-trimethylsilylsilane
SMILESCCC(CC)CCC(CC)O[Si](C)(C)[Si](C)(C)C
InchiInChI=1S/C15H36OSi2/c1-9-14(10-2)12-13-15(11-3)16-18(7,8)17(4,5)6/h14-15H,9-13H2,1-8H3
FormulaC15H36OSi2
PubChem ID590048
Molweight288.622
LogP5.1
Atoms54
Bonds53
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationOrganosilicon compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHaemophilus Influenzaecould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaMoraxella Catarrhaliscould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHaemophilus Influenzaeblood cultureSPME/GC-MS No
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaMoraxella Catarrhalisblood cultureSPME/GC-MS No


2-(4-fluoro-1H-imidazol-5-yl)ethanamine

Compound Details

Synonymous names
XUFCIOJVJKPFMV-UHFFFAOYSA-N
4-Fluorohistamine
AC1LBSSI
AKOS006364799
2-(4-fluoro-1H-imidazol-5-yl)ethanamine
2-(4-Fluoro-1H-imidazol-5-yl)ethylamine #
Microorganism:

Yes

IUPAC name2-(4-fluoro-1H-imidazol-5-yl)ethanamine
SMILESC1=NC(=C(N1)CCN)F
InchiInChI=1S/C5H8FN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)
FormulaC5H8FN3
PubChem ID541569
Molweight129.138
LogP-0.5
Atoms17
Bonds17
H-bond Acceptor2
H-bond Donor2
Chemical Classificationamines imidazoles halogenated compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHaemophilus Influenzaecould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaLegionella Pneumophilahumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaMoraxella Catarrhalishumans, respiratory infectionsAbd El Qader et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHaemophilus Influenzaeblood cultureSPME/GC-MS No
BacteriaLegionella Pneumophilablood culture mediumSPME-GC-MSno
BacteriaMoraxella Catarrhalisblood culture mediumSPME-GC-MSno


5-methylthieno[3,2-b]pyridine

Compound Details

Synonymous names
FLWXYOZWTCSAQC-UHFFFAOYSA-N
AC1LBY8F
SCHEMBL424668
5-Methylthieno[3,2-b]pyridine
1759-29-1
Thieno[3,2-b]pyridine, 5-methyl-
Microorganism:

Yes

IUPAC name5-methylthieno[3,2-b]pyridine
SMILESCC1=NC2=C(C=C1)SC=C2
InchiInChI=1S/C8H7NS/c1-6-2-3-8-7(9-6)4-5-10-8/h2-5H,1H3
FormulaC8H7NS
PubChem ID591057
Molweight149.21
LogP2.15
Atoms17
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical Classificationpyridines heterocylic compounds nitrogen compounds sulfur compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHaemophilus Influenzaecould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaMoraxella Catarrhaliscould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHaemophilus Influenzaeblood cultureSPME/GC-MS No
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaMoraxella Catarrhalisblood cultureSPME/GC-MS No


2,5-bis(trimethylsilyloxy)benzaldehyde

Mass-Spectra

Compound Details

Synonymous names
OGDNDISFPNBJNB-UHFFFAOYSA-N
AC1LDNUX
2,5-bis(trimethylsilyloxy)benzaldehyde
2,5-Dihydroxybenzaldehyde, 2TMS derivative
2,5-Bis[(trimethylsilyl)oxy]benzaldehyde
2,5-Bis[(trimethylsilyl)oxy]benzaldehyde #
56114-69-3
Benzaldehyde, 2,5-bis[(trimethylsilyl)oxy]-
IUPAC name2,5-bis(trimethylsilyloxy)benzaldehyde
SMILESC[Si](C)(C)OC1=CC(=C(C=C1)O[Si](C)(C)C)C=O
InchiInChI=1S/C13H22O3Si2/c1-17(2,3)15-12-7-8-13(11(9-12)10-14)16-18(4,5)6/h7-10H,1-6H3
FormulaC13H22O3Si2
PubChem ID622536
Molweight282.486
LogP4.13
Atoms40
Bonds40
H-bond Acceptor3
H-bond Donor0
Chemical Classificationaldehydes benzenoids Organosilicon compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHaemophilus Influenzaehumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaLegionella Pneumophilahumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaMoraxella Catarrhalishumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaHaemophilus Influenzaecould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaMoraxella Catarrhaliscould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHaemophilus Influenzaeblood culture mediumSPME-GC-MSno
BacteriaLegionella Pneumophilablood culture mediumSPME-GC-MSno
BacteriaMoraxella Catarrhalisblood culture mediumSPME-GC-MSno
BacteriaHaemophilus Influenzaeblood cultureSPME/GC-MS No
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaMoraxella Catarrhalisblood cultureSPME/GC-MS No


Ethyl-dimethyl-trimethylsilyloxysilane

Compound Details

Synonymous names
ethyl-dimethyl-trimethylsilyloxysilane
AVFLLDQNZQQOOW-UHFFFAOYSA-N
Disiloxane, ethylpentamethyl-
AC1LBWG8
SCHEMBL140661
1-Ethyl-1,1,3,3,3-pentamethyldisiloxane #
IUPAC nameethyl-dimethyl-trimethylsilyloxysilane
SMILESCC[Si](C)(C)O[Si](C)(C)C
InchiInChI=1S/C7H20OSi2/c1-7-10(5,6)8-9(2,3)4/h7H2,1-6H3
FormulaC7H20OSi2
PubChem ID590188
Molweight176.406
LogP3.34
Atoms30
Bonds29
H-bond Acceptor1
H-bond Donor0
Chemical Classificationorganosilicon compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaHaemophilus Influenzaehumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaLegionella Pneumophilahumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaMoraxella Catarrhalishumans, respiratory infectionsAbd El Qader et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaHaemophilus Influenzaeblood culture mediumSPME-GC-MSno
BacteriaLegionella Pneumophilablood culture mediumSPME-GC-MSno
BacteriaMoraxella Catarrhalisblood culture mediumSPME-GC-MSno


Compound Details

Synonymous names
Dipropylmethane
Heptanen
Heptanes
IMNFDUFMRHMDMM-UHFFFAOYSA-N
Dipropyl methane
Eptani
Heptan
HEPTANE
Heptyl hydride
Skellysolve C
Gettysolve-C
Heptane, analytical standard
Heptane, Laboratory Reagent
n-Heptane
2ygu
AC1L1RWV
heptan-e
HP6
n-Heptan
n-Heptane, Spectrophotometric Grade
ACMC-1CCAB
Heptane, technical grade
n-Heptane Reagent Grade
n-Heptane, Environmental Grade
Heptane 96%
n-Heptane HPLC grade
n-Heptane, anhydrous
Heptane, for HPLC
Eptani [Italian]
Heptan [Polish]
heptan-3-yl
Heptane, pharmaceutical secondary standard; traceable to USP
Heptanen [Dutch]
HSDB 90
KSC177G3T
Pentane, ethyl-
7811AF
UN1206
CTK0H7339
n-Heptane, HPLC grade
Q0037
Q0041
S0279
WLN: 7H
CHEMBL134658
Heptane (GC grade)
Heptane (n-Heptane)
Heptane, spectrophotometric grade, 99%
n-C7H16
NSC62784
RL01771
456148SDMJ
Exxsol heptane (Salt/Mix)
LTBB002317
DTXSID6024127
Heptane, United States Pharmacopeia (USP) Reference Standard
Heptane, UV HPLC spectroscopic, mixture of isomers
LP074083
LP074084
LP080331
300108X
A807968
CHEBI:43098
DSSTox_CID_4127
Heptane, anhydrous, 99%
Heptane, purification grade, 99%
UNII-456148SDMJ
ZINC1691363
AN-23243
CJ-28194
DSSTox_GSID_24127
Heptane-1,1,1-triylradical
KB-52381
LS-74295
NSC 62784
NSC-62784
SC-27097
DSSTox_RID_77301
Heptane, 99.5%
Heptane, AR, >=99%
Heptane, LR, >=99%
LMFA11000575
MFCD00009544
AI3-28784
Heptane, HPLC grade, >=99%
Heptane, UV HPLC spectroscopic, 95%
RTR-005469
TR-005469
AKOS009158011
Heptane, for HPLC, >=96%
Heptane, for HPLC, >=99%
I14-2704
J-007700
FT-0659788
Heptane, biotech. grade, >=99%
Heptane, >=99% (capillary GC)
Heptane, ReagentPlus(R), 99%
Tox21_201213
142-82-5
F1908-0180
Heptane, ASTM, 99.8%
UN 1206 (Related)
CH3-[CH2]5-CH3
Heptane, B&J Brand (product of Burdick & Jackson)
Heptane, UV HPLC spectroscopic, 99.5%
8031-33-2
Heptane, for HPLC, >=99.5%
Heptane, SAJ special grade, >=99.0%
MCULE-5817084747
NCGC00248959-01
NCGC00258765-01
CAS-142-82-5
EINECS 205-563-8
Heptane, p.a., 95%
Heptane, SAJ first grade, >=98.0%
44607-13-8
Heptanes [UN1206] [Flammable liquid]
935-EP2269651A2
935-EP2269977A2
935-EP2269986A1
935-EP2269989A1
935-EP2270000A1
935-EP2270011A1
935-EP2272537A2
935-EP2272822A1
935-EP2272826A1
935-EP2272830A1
935-EP2272837A1
935-EP2272841A1
935-EP2272972A1
935-EP2272973A1
935-EP2274983A1
935-EP2275401A1
935-EP2275403A1
935-EP2275410A1
935-EP2275411A2
935-EP2277861A1
935-EP2277872A1
935-EP2277878A1
935-EP2277898A2
935-EP2279741A2
935-EP2279751A2
935-EP2280000A1
935-EP2280001A1
935-EP2280005A1
935-EP2280006A1
935-EP2280012A2
935-EP2280013A1
935-EP2280014A2
935-EP2281559A1
935-EP2281813A1
935-EP2281821A1
935-EP2281822A1
935-EP2283811A1
935-EP2284148A1
935-EP2286811A1
935-EP2287141A1
935-EP2287152A2
935-EP2287153A1
935-EP2287154A1
935-EP2287168A2
935-EP2289509A2
935-EP2289879A1
935-EP2289884A1
935-EP2289890A1
935-EP2289965A1
935-EP2292233A2
935-EP2292576A2
935-EP2292592A1
935-EP2292607A2
935-EP2292609A1
935-EP2292612A2
935-EP2292622A1
935-EP2292628A2
935-EP2295401A2
935-EP2295409A1
935-EP2295410A1
935-EP2295411A1
935-EP2295417A1
935-EP2295418A1
935-EP2295423A1
935-EP2295429A1
935-EP2295437A1
935-EP2295439A1
935-EP2298742A1
935-EP2298743A1
935-EP2298751A2
935-EP2298755A1
935-EP2298766A1
935-EP2298767A1
935-EP2298775A1
935-EP2298828A1
935-EP2299326A1
935-EP2301544A1
935-EP2301918A1
935-EP2301923A1
935-EP2301924A1
935-EP2301931A1
935-EP2301933A1
935-EP2301939A1
935-EP2302015A1
935-EP2305625A1
935-EP2305627A1
935-EP2305642A2
935-EP2305647A1
935-EP2305649A1
935-EP2305655A2
935-EP2305658A1
935-EP2305666A1
935-EP2305667A2
935-EP2305668A1
935-EP2305672A1
935-EP2305675A1
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935-EP2305685A1
935-EP2305686A1
935-EP2305687A1
935-EP2305695A2
935-EP2305696A2
935-EP2305697A2
935-EP2305698A2
935-EP2305808A1
935-EP2305825A1
935-EP2308471A1
935-EP2308479A2
935-EP2308848A1
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935-EP2308867A2
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935-EP2308872A1
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935-EP2311802A1
935-EP2311803A1
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935-EP2311824A1
935-EP2311827A1
935-EP2311829A1
935-EP2311830A1
935-EP2314295A1
935-EP2314576A1
935-EP2314591A1
935-EP2314593A1
935-EP2316824A1
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935-EP2316832A1
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935-EP2316836A1
935-EP2371795A1
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935-EP2374454A1
935-EP2374783A1
935-EP2377841A1
935-EP2377847A1
935-EP2380568A1
935-EP2380874A2
5105-EP2269989A1
5105-EP2272829A2
5105-EP2272837A1
5105-EP2272841A1
5105-EP2275407A1
5105-EP2275411A2
5105-EP2275419A2
5105-EP2275469A1
5105-EP2277878A1
5105-EP2280001A1
5105-EP2280014A2
5105-EP2281559A1
5105-EP2287154A1
5105-EP2287168A2
5105-EP2287940A1
5105-EP2289509A2
5105-EP2289897A1
5105-EP2289965A1
5105-EP2292628A2
5105-EP2295401A2
5105-EP2295429A1
5105-EP2298745A1
5105-EP2298755A1
5105-EP2298828A1
5105-EP2301983A1
5105-EP2305683A1
5105-EP2305825A1
5105-EP2308861A1
5105-EP2308926A1
5105-EP2309564A1
5105-EP2311801A1
5105-EP2311802A1
5105-EP2311803A1
5105-EP2311820A1
5105-EP2311821A1
5105-EP2311823A1
5105-EP2311830A1
5105-EP2311839A1
5105-EP2314576A1
5105-EP2314577A1
5105-EP2314589A1
5105-EP2316837A1
5105-EP2371814A1
5105-EP2371831A1
5105-EP2380874A2
Heptane, puriss., >=99% (GC)
MolPort-001-783-726
Heptanes [UN1206] [Flammable liquid]
19042-EP2272846A1
19042-EP2275403A1
19042-EP2275408A1
19042-EP2275422A1
19042-EP2277868A1
19042-EP2277869A1
19042-EP2277870A1
19042-EP2292608A1
19042-EP2305808A1
19042-EP2308851A1
19042-EP2308852A1
19042-EP2308866A1
19042-EP2314576A1
19042-EP2314580A1
25659-EP2292616A1
25659-EP2314580A1
Heptane, p.a., 95.0%
Heptane, for preparative HPLC, >=99.7% (GC)
n-Heptane HPLC, UV-IR min. 99%, isocratic grade
n-Heptane, Environmental, 96.0% min. 1L
Heptane, HPLC Plus, for HPLC, GC, and residue analysis, 99%
Heptane, p.a., 88.0-92.0%
Heptane, puriss. p.a., >=99.5% (GC)
Heptane, PRA grade, 96% n-isomer basis, >=99.9% C7 isomers basis
B7F4D751-FB0E-4F48-9829-D952CEC36530
Heptane Fraction, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)
Heptane, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)
Heptane, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)
InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H
Microorganism:

Yes

IUPAC nameheptane
SMILESCCCCCCC
InchiInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
FormulaCH3(CH2)5CH3
PubChem ID8900
Molweight100.205
LogP3.58
Atoms23
Bonds22
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for n-heptane is estimated as 1.8 atm-cu m/mole(SRC) derived from its vapor pressure, 46 mm Hg(1), and water solubility, 3.4 mg/L(2). This Henry's Law constant indicates that n-heptane 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 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)(3) is estimated as 4.0 days(SRC). n-Heptane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-heptane from dry soil surfaces may exist(SRC) based upon a vapor pressure of 46 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Yalkowsky,SH et al; Handbook of Aqueous Solubility Data. 2nd Edition. Boca Raton, FL: CRC Press, p. 437 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature: #In a study quantifying the passive volatilization of a synthetic gasoline and its individual components in three air-dried soils over a period of up to 16 days, n-heptane had a volatilization half-life of approximately 10 hours in a loamy sand at a depth of 50 mm(1). Using different soil types, n-heptane, at a depth of 50 mm, volatilized first from sand, followed by a loamy sand and finally a silt loam, showing that as the particle size of the soil decreased and the clay and organic content matter increased, the volatilization rate decreased(1). Complete volatilization of n-heptane from a tray containing a gasoline pool thickness of 7 mm at a temperature of 18.5 deg C occurred after approximately 5.6 hours(1). In a study in which a jet fuel mixture was incubated in freshwater from the Escambia River, FL at 25 deg C, a 99% loss of n-heptane in the controls was attributed to evaporation(2). n-Heptane as a component of missile fuel was also lost to volatilization within 5 hours when incubated with water from the Range Point salt marsh, FL(3). n-Heptane degradation was observed in active and sterile sandy loam treated with JP-4 jet fuel (10 uL per gram of soil)(4). The concentration of n-heptane at 0 time was 0.277 ug/mL in the active soil and 0.235 ug/mL in the sterile soil while the concentrations in both soils were 0 ug/mL when they were tested a second time after 5 days; evaporation was considered to be the primary removal process(4).
Literature: (1) Arthurs P et al; J Soil Contam 4: 123-35 (1995) (2) Spain JC et al; Degrad of Jet Fuel Hydrocarbons by Aquatic Microbial Communities. Tyndall AFB, FL: Air Force Eng Serv Ctr AFESC/ESL-TR-83-26 NTIS AD-A139791/8 p. 226 (1983) (3) Spain JC, Somerville CC; Chemosphere 14: 239-48 (1985) (4) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-heptane can be estimated to be 240(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-heptane is expected to have moderate mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of October 1, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
4.60X10+1 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
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHaemophilus Influenzaecould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaMoraxella Catarrhaliscould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
BacteriaLactobacillus Salivarius DSM 20555 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaPropionibacterium Acidifaciens DSM 21887 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaStreptococcus Mutans DSM 20523 as a biomarker for a breath test for detection of cariesHertel et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHaemophilus Influenzaeblood cultureSPME/GC-MS No
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaMoraxella Catarrhalisblood cultureSPME/GC-MS No
FungiPenicillium Commune PittDG18GC/MS
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiTrichodema VirideMalt extract/Low mediumGC/MS
BacteriaLactobacillus Salivarius DSM 20555Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaPropionibacterium Acidifaciens DSM 21887Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaStreptococcus Mutans DSM 20523Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS


2-[tris[(2-methylpropan-2-yl)oxy]silylsulfanyl]ethanamine

Compound Details

Synonymous names
DGCZHBIIRHUZRT-UHFFFAOYSA-N
AC1LBT66
S-[Tri-t-butoxysilyl]-2-mercaptoethylamine
2-([Tri(tert-butoxy)silyl]sulfanyl)ethylamine #
2-[tris[(2-methylpropan-2-yl)oxy]silylsulfanyl]ethanamine
IUPAC name2-[tris[(2-methylpropan-2-yl)oxy]silylsulfanyl]ethanamine
SMILESCC(C)(C)O[Si](OC(C)(C)C)(OC(C)(C)C)SCCN
InchiInChI=1S/C14H33NO3SSi/c1-12(2,3)16-20(19-11-10-15,17-13(4,5)6)18-14(7,8)9/h10-11,15H2,1-9H3
FormulaC14H33NO3SSi
PubChem ID541775
Molweight323.57
LogP2.24
Atoms53
Bonds52
H-bond Acceptor4
H-bond Donor1
Chemical Classificationamines sulfur compounds organosilicon compounds nitrogen compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHaemophilus Influenzaecould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaLegionella Pneumophilahumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaMoraxella Catarrhalishumans, respiratory infectionsAbd El Qader et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHaemophilus Influenzaeblood cultureSPME/GC-MS No
BacteriaLegionella Pneumophilablood culture mediumSPME-GC-MSno
BacteriaMoraxella Catarrhalisblood culture mediumSPME-GC-MSno


[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-trimethylsilyloxysilane

Mass-Spectra

Compound Details

Synonymous names
(dimethyl-trimethylsilyloxysilyl)oxy-dimethyl-trimethylsilyloxysilane
DECAMETHYLTETRASILOXANE
decamethyletrasiloxane
[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-trimethylsilyloxysilane
decamethyl-tetrasiloxan
decamethyl tetrasiloxane
[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-trimethylsilyloxy-silane
YFCGDEUVHLPRCZ-UHFFFAOYSA-N
YFCGDEUVHLPRCZ-UHFFFAOYSA-
Decamethyltetrasiloxane, 97%
Tetrasiloxane, decamethyl-
AC1L1RTP
AC1Q55JK
CD3780
SCHEMBL33683
ACMC-209cmk
C23WAL597T
CTK4C2726
D2314
D3780
RL01737
S05500
UNII-C23WAL597T
Jsp002448
DTXSID2044551
OR026023
AK162521
OR219183
AN-43886
CC-26298
ANW-20634
C-31346
MFCD00008263
TR-005351
ST24036564
DB-042574
KF 96L1.5
ZINC169747811
J-520210
J-007527
AKOS015840181
I14-53251
141-62-8
SH 200-1.5CS
EINECS 205-491-7
DC 200 Fluid 1.5
MolPort-003-928-337
1,1,3,3-Tetramethyl-1,3-bis(trimethylsiloxy)disiloxane
[(CH3)3SiOSi(CH3)2]2O
1,1,1,3,3,5,5,7,7,7-Decamethyltetrasiloxane
1,1,1,3,3,5,5,7,7,7-Decamethyltetrasiloxane #
Tetrasiloxane,1,1,1,3,3,5,5,7,7,7-decamethyl-
Tetrasiloxane, 1,1,1,3,3,5,5,7,7,7-decamethyl-
2,2,4,4,6,6,8,8-octamethyl-3,5,7-trioxa-2,4,6,8-tetrasilanonane
InChI=1/C10H30O3Si4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-10H3
IUPAC name[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-trimethylsilyloxysilane
SMILESC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
InchiInChI=1S/C10H30O3Si4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-10H3
FormulaC10H30O3Si4
PubChem ID8852
Molweight310.687
LogP3.41
Atoms47
Bonds46
H-bond Acceptor3
H-bond Donor0
Chemical Classificationorganosilicon compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHaemophilus Influenzaehumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaLegionella Pneumophilahumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaMoraxella Catarrhalishumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaHaemophilus Influenzaecould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaMoraxella Catarrhaliscould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHaemophilus Influenzaeblood culture mediumSPME-GC-MSno
BacteriaLegionella Pneumophilablood culture mediumSPME-GC-MSno
BacteriaMoraxella Catarrhalisblood culture mediumSPME-GC-MSno
BacteriaHaemophilus Influenzaeblood cultureSPME/GC-MS No
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaMoraxella Catarrhalisblood cultureSPME/GC-MS No