Results for:
Species: Clitocybe odora

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

Mass-Spectra

Compound Details

Synonymous names
CDOSHBSSFJOMGT-UHFFFAOYSA-N
Linalool
Linanool
Linolool
Linalol
Linalool, primary pharmaceutical reference standard
LINALYL ALCOHOL
Natural Linalool
Phantol
allo-Ocimenol
beta-Linalool
Linalool, analytical standard
Howood Oil
p-Linalool
AC1L1MRY
AC1Q1NVD
AC1Q1NVE
Linalool ex orange oil
AC1Q2BP3
Linalool (natural)
Linalool ex ho oil
.beta.-Linalool
GTPL2469
KSC377K8J
LINALOOL EX BOIS DE ROSE
CHEMBL25306
NSC3789
SCHEMBL20316
(S)-Linalol
CTK2H7584
HSDB 645
L0048
Linalool, 97%
LINOLOOL (D)
AC-551
ACMC-209pf1
Linalool ex bois de rose oil
RP21877
C03985
CCRIS 3726
CCRIS 6557
HMS2268E18
Linalool, .beta.
Linalool, certified reference material, TraceCERT(R)
BBL027734
BC207603
BT000180
DTXSID7025502
FEMA Number 2635
LP067292
LS-1752
NSC 3789
NSC-3789
OR341488
SBB012353
ST069326
STL373777
( )-linalool
CHEBI:17580
DSSTox_CID_5502
AK-50127
AN-15757
AN-22986
ANW-37211
Caswell No. 526A
DSSTox_GSID_25502
FCH1115719
LS-97796
SC-74998
BB_NC-0123
DSSTox_RID_77812
MFCD00008906
AI3-00942
DB-062552
KB-179981
RTR-030706
TR-030706
WLN: 1U1XQ1&3UY1&1
( -)-Linalool
(+-)-Linalool
AKOS015901617
BB_NC-00123
EPA Pesticide Chemical Code 128838
Q-201306
2,7-octadiene-6-ol
3,6-octadien-3-ol
BRN 1721488
FEMA No. 2635
FT-0614785
MLS002152908
SMR000112394
78-70-6
I14-13929
2,7-dien-6-ol
3,6-dien-3-ol
Tox21_201658
Tox21_303037
(+/-) LINALOOL
Linalool, >=97%, FCC, FG
CAS-78-70-6
MCULE-2407576698
NCGC00091688-01
NCGC00091688-02
NCGC00091688-03
NCGC00091688-04
NCGC00257060-01
NCGC00259207-01
EINECS 201-134-4
EINECS 204-811-2
EINECS 245-083-6
11024-20-7
22564-99-4
LINALOOL, (+-)-
EC 201-134-4
MolPort-001-783-101
(.+/-.)-Linalool
2,6-Dimethyl-2,7-octadien-6-ol
2,6-Dimethyl-2,7-octadiene-6-ol
2,6-Dimethylocta-2,7-dien-6-ol
3,7-Dimethyl-1,6-octadien-3-ol
3,7-Dimethyl-1,6-octadien-3-ol|
3,7-Dimethylocta-1,6-dien-3-ol
dl-3,7-Dimethyl-3-hydroxy-1,6-octadiene
CU-01000013132-2
WLN: 1Y1&U3XQ1&1U1 -,-
1,6-Octadien-3-ol,3,7-Dimethyl-
3,7-dimethyl-octa-1,6-dien-3-ol
DL -3,7-Dimethyl-3-hydroxy-1,6-octadiene
1,6-Octadien-3-ol, 3,7-dimethyl-
2,7-Octadien-6-ol, 2,6-dimethyl-
0-01-00-00462 (Beilstein Handbook Reference)
(?)-3,7-Dimethyl-1,6-octadien-3-ol
(1)-3,7-Dimethyl-1,6-octadien-3-ol
1, 3,7-dimethyl-, (-)-
(+/-)-3,7-Dimethyl-3-hydroxy-1,6-octadiene
(+/-)-3,7-Dimethyl-1,6-octadien-3-ol
1,6-Octadien-3-ol, 3,7-dimethyl-, (R)-
1,6-Octadien-3-ol, 3,7-dimethyl-, (3R)-
1,6-Octadien-3-ol, 3,7-dimethyl-, (3S)-
1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, (-)-
Microorganism:

Yes

IUPAC name3,7-dimethylocta-1,6-dien-3-ol
SMILESCC(=CCCC(C)(C=C)O)C
InchiInChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
FormulaC10H18O
PubChem ID6549
Molweight154.253
LogP2.65
Atoms29
Bonds28
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationTerpenes Alkenes Alcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for linalool is 2.15X10-5 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that linalool is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 54 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 20 days(SRC). Linalool's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Linalool exists as a liquid environmentally at standard temperature and pressure, therefore, it is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.159 mm Hg(3).
Literature: (1) Altschuh J et al; Chemosphere 39: 1871-87 (1999) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Li J et al; Environ International 24: 353-58 (1998)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of linalool can be estimated to be 75(SRC). According to a classification scheme(2), this estimated Koc value suggests that linalool is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 20, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.159 mm Hg at 23.5 deg CLi J et al; Environ International 24: 353-358 (1998)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
FungiArmillaria Mellean/aMueller et al., 2013
FungiClitocybe OdoraFranceBreheret et al. 1997
FungiHydnum RepandumFranceBreheret et al. 1997
FungiLactarius SalmonicolorFranceBreheret et al. 1997
FungiLepista NudaFranceBreheret et al. 1997
FungiMycena RoseaFranceBreheret et al. 1997
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTricholoma SulfureumFranceBreheret et al. 1997
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiClitocybe Odoraforest soilsolvent extraction, headspace, GCMSno
FungiHydnum Repandumforest soilsolvent extraction, headspace, GCMSno
FungiLactarius Salmonicolorforest soilsolvent extraction, headspace, GCMSno
FungiLepista Nudaforest soilsolvent extraction, headspace, GCMSno
FungiMycena Roseaforest soilsolvent extraction, headspace, GCMSno
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiPiptoporus BetulinusnaGC/MSNo
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiTricholoma Sulfureumforest soilsolvent extraction, headspace, GCMSno


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

Mass-Spectra

Compound Details

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

Yes

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

mVOC Specific Details

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

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


4-methoxybenzaldehyde

Mass-Spectra

Compound Details

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

Yes

IUPAC name4-methoxybenzaldehyde
SMILESCOC1=CC=C(C=C1)C=O
InchiInChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
FormulaC8H8O2
PubChem ID31244
Molweight136.15
LogP1.53
Atoms18
Bonds18
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationAldehydes Benzenoids Ethers

mVOC Specific Details

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

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