Results for:
PubChem ID: 6549

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

Mass-Spectra

Compound Details

Synonymous names
Linalool
78-70-6
3,7-Dimethylocta-1,6-dien-3-ol
Linalol
LINALYL ALCOHOL
3,7-Dimethyl-1,6-octadien-3-ol
allo-Ocimenol
beta-Linalool
(+-)-Linalool
Phantol
1,6-Octadien-3-ol, 3,7-dimethyl-
p-Linalool
Linanool
Linolool
(+/-)-linalool
2,6-Dimethyl-2,7-octadien-6-ol
2,6-Dimethylocta-2,7-dien-6-ol
.beta.-Linalool
2,6-Dimethyl-2,7-octadiene-6-ol
FEMA No. 2635
NSC 3789
(RS)-Linalool
DIABEXALL
(1)-3,7-Dimethyl-1,6-octadien-3-ol
CHEBI:17580
LINALOOL, DL-
NSC-3789
3,7-dimethyl-octa-1,6-dien-3-ol
D81QY6I88E
DTXSID7025502
LINALOOL, (+/-)-
NSC3789
L 260-2
MFCD00008906
Linalool 1000 microg/mL in Isopropanol
LINALOOL (USP-RS)
LINALOOL [USP-RS]
(+/-)-3,7-Dimethyl-3-hydroxy-1,6-octadiene
Licareol
22564-99-4
Linalool (natural)
DTXCID305502
Caswell No. 526A
(S)-Linalol
dl-Linalool
FEMA Number 2635
CAS-78-70-6
CCRIS 6557
HSDB 645
EINECS 201-134-4
EINECS 245-083-6
EPA Pesticide Chemical Code 128838
BRN 1721488
UNII-D81QY6I88E
AI3-00942
Linalool b
|A-Linalool
Linalool, .beta.
Linalool,(S)
( )-linalool
Linalool, 97%
2,7-Octadien-6-ol, 2,6-dimethyl-
LINALOOL OIL
3,6-octadien-3-ol
2,7-octadiene-6-ol
LINALOOL [FHFI]
LINALOOL [HSDB]
LINALOOL [INCI]
LINALOOL [FCC]
2,7-dien-6-ol
3,6-dien-3-ol
dl-3,7-Dimethyl-3-hydroxy-1,6-octadiene
LINALOOL [MI]
LINOLOOL (D)
(.+/-.)-Linalool
LINALOOL [WHO-DD]
EC 201-134-4
SCHEMBL20316
Linalool, analytical standard
0-01-00-00462 (Beilstein Handbook Reference)
MLS002152908
CHEMBL25306
LINALOOL, (+-)-
GTPL2469
NDI 595 [FDMS]
FEMA 2635
NDI 595
HMS2268E18
HMS3886G07
Linalool, >=97%, FCC, FG
1, 3,7-dimethyl-, (-)-
HY-N0368
WLN: 1U1XQ1&3UY1&1
Tox21_201658
Tox21_303037
AC-551
BBL027734
BDBM50459894
MFCD09025547
s4957
STL373777
3,7-Dimethyl-1, 6-octadien-3-ol
AKOS015901617
( inverted exclamation markA)-Linalool
CCG-266253
MCULE-2407576698
NCGC00091688-01
NCGC00091688-02
NCGC00091688-03
NCGC00091688-04
NCGC00257060-01
NCGC00259207-01
AS-56047
SMR000112394
SY264412
WLN: 1Y1&U3XQ1&1U1 -,-
DB-062552
(+/-)-3,7-Dimethyl-1,6-octadien-3-ol
CS-0008916
L0048
NS00005142
C03985
EN300-174564
F17676
Linalool, primary pharmaceutical reference standard
Q410932
CU-01000013132-2
Q-201306
Linalool, certified reference material, TraceCERT(R)
Z1255402668
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
Molweight154.25
LogP2.7
Atoms11
Bonds4
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols terpenes
CHEBI-ID17580
Supernatural-IDSN0042830

mVOC Specific Details

Boiling Point
DegreeReference
198 °C peer reviewed
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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANAHeddergott et al. 2014
EukaryotaAspergillus FischeriNADickschat et al. 2018
EukaryotaClitocybe OdoraFranceBreheret et al. 1997
EukaryotaHydnum RepandumFranceBreheret et al. 1997
EukaryotaLactarius SalmonicolorFranceBreheret et al. 1997
EukaryotaLepista NudaFranceBreheret et al. 1997
EukaryotaMycena RoseaFranceBreheret et al. 1997
EukaryotaTricholoma SulphureumFranceBreheret et al. 1997
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
EukaryotaRhizoctonia Solanidirectional root growth of Brassica rapa rootsNAMoisan et al. 2021
ProkaryotaStreptomyces Caviscabiesn/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
EukaryotaPaxillus Involutusn/aNAMueller et al. 2013
EukaryotaArmillaria Mellean/aNAMueller et al. 2013
EukaryotaStropharia Rugosoannulatan/aNAMueller et al. 2013
EukaryotaPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al. 2000
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
Lactiplantibacillus PlantarumChen et al. 2023
Bacillus ThuringiensisKoilybayeva et al. 2023
Bacillus SafensisKoilybayeva et al. 2023
Kluyveromyces MarxianusJi et al. 2024
Saccharomyces CerevisiaeJi et al. 2024
Enterobacter CloacaeTallon et al. 2023
Klebsiella OxytocaTallon et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusBrian alendronate supp.SPME/GC-MSno
EukaryotaAspergillus Fischerimedium 129CLSA-GCMSyes
EukaryotaClitocybe Odoraforest soilsolvent extraction, headspace, GCMSno
EukaryotaHydnum Repandumforest soilsolvent extraction, headspace, GCMSno
EukaryotaLactarius Salmonicolorforest soilsolvent extraction, headspace, GCMSno
EukaryotaLepista Nudaforest soilsolvent extraction, headspace, GCMSno
EukaryotaMycena Roseaforest soilsolvent extraction, headspace, GCMSno
EukaryotaTricholoma Sulphureumforest soilsolvent extraction, headspace, GCMSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaRhizoctonia Solani1/5th PDA mediumGC-MSno
ProkaryotaStreptomyces Caviscabiesn/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
EukaryotaPaxillus InvolutusMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPiptoporus BetulinusnaGC/MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
Lactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
Bacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Kluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
Saccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno
Enterobacter Cloacaetryptone soya broth (TSB) mediaTenax/GC/MSno
Klebsiella Oxytocatryptone soya broth (TSB) mediaTenax/GC/MSno