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-, (-)-

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)

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)

Cincholepidine

gamma-Methylquinoline

Lepidine

MUDSDYNRBDKLGK-UHFFFAOYSA-N

p-Methylquinoline

Lepidene

Lepidin

4-METHYLQUINOLINE

p-methyl quinoline

AC1L1UVN

AC1Q2RAJ

4-Lepidine

ACMC-1AHYH

.gamma.-Methylquinoline

4-methyl quinoline

4-methyl-quinoline

quinol-4-ylmethane

CHEMBL9734

L758

KSC235Q6N

NSC3412

Lepidine (4-Methylquinoline)

SCHEMBL31559

Lepidine, 99%

CTK1D5866

L0024

STR06140

RP20851

4-Methylquinoline, >=99%

CCRIS 2894

HSDB 7153

A22510

A15593

Quinoline, 4-methyl-

HE000809

HE345242

DTXSID7047067

SBB058784

NSC-3412

PS-3771

NSC 3412

M-5284

ZINC1666750

CHEBI:48983

CJ-26989

SC-12713

SC-15612

ST2413199

LS-87752

AJ-29036

DSSTox_GSID_47067

AK-49826

AN-21392

KB-39726

ANW-30727

BR-49826

DSSTox_RID_82083

DSSTox_CID_27067

Lepidine (6CI,8CI)

3S211042

MFCD00006784

3S110963

ZINC01666750

TC-020151

AI3-24277

ST50823863

DB-013319

TX-017072

116169T3O8

AKOS000119150

J-515822

FT-0627792

UNII-116169T3O8

FT-0659357

FT-0083296

BRN 0110926

Z966690984

Tox21_301829

491-35-0

NCGC00184238-02

MCULE-8999201921

NCGC00184238-01

NCGC00256086-01

NCGC00184238-03

NCGC00184238-04

NCGC00184238-05

NCGC00184238-06

NCGC00184238-07

NCGC00184238-08

NCGC00184238-09

NCGC00184238-10

CAS-491-35-0

EINECS 207-734-2

Quinoline, 4-methyl- (9CI)

MolPort-001-781-554

3007-43-0 (hydrochloride)

5-20-07-00389 (Beilstein Handbook Reference)

InChI=1/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H

The Henry's Law constant for 4-methylquinoline is estimated as 7.6X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 4-methylquinoline is expected to be essentially nonvolatile from water surfaces(2). 4-Methylquinoline is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.4X10-3 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Walton J; Eng Sci Data Item 77019, p. 29 (1977)

Slightly soluble in water
Literature: Lide, DR (ed.). CRC Handbook of Chemistry and Physics. 81st Edition. CRC Press LLC, Boca Raton: FL 2000, p. 3-308
Literature: #Soluble in ethanol, ether, and acetone.
Literature: Lide, DR (ed.). CRC Handbook of Chemistry and Physics. 81st Edition. CRC Press LLC, Boca Raton: FL 2000, p. 3-308
Literature: #Miscible with alcohol and benzene
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 973
Literature: #Soluble in mineral acid; insoluble in alkali
Literature: Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5 4875
Literature: #In water, 783 mg/liter @ 25 deg C
Literature: Meylan WM et al; Environ Toxicol Chem 15: 100-106 (1996)

The Koc of 4-methylquinoline is estimated as 630(SRC), using a log Kow of 2.61(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 4-methylquinoline is expected to have low mobility in soil(SRC). The pKa of 4-methylquinoline is 5.67(4), indicating that this compound will partially exist in cation form in the environment and cations generally adsorb to organic carbon and clay more strongly than their neutral counterparts(5).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 68 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Perrin DD; Dissociation constants of organic bases in aqueous solution. IUPAC Chem Data Ser, Buttersworth, London (1965) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

orthoaminoacetophenone

2'aminoacetophenone

ortho-aminoacetophenone

O-AMINOACETOPHENONE

o-Aminoacetylbenzene

GTDQGKWDWVUKTI-UHFFFAOYSA-

GTDQGKWDWVUKTI-UHFFFAOYSA-N

2'-Aminoacetophenone

2'-Amonioacetophenone

o-Acetylaniline

2-acetylphenylamine

o-Amino acetophenone

VNJ

2-Acetylaniline

2'-Aminoacetophenone, analytical standard

o-Aminophenyl methyl ketone

1-acetyl-aminobenzene

2-(methylcarbonyl)benzeneamine

2'-Amino acetophenone

AC1Q1JXJ

5 kaal

6-acetyl-aniline

AC1L1WL5

AC1Q1JG5

KSC270G2N

1-Acetyl-2-aminobenzene

ACMC-209zid

NSC8820

PubChem21792

2'-Aminoacetophenone, >=98%

A0250

CTK1H0326

2'-Aminoacetophenone, 98%

Acetophenone, 2'-amino-

LS10731

RP20208

SCHEMBL309044

STR00923

1-(2'-aminophenyl)ethanone

HSDB 5494

ZINC164490

1-(2-Aminophenyl)ethanone

BBL011560

CHEMBL2251601

CS-D1191

DTXSID4052213

NSC 8820

NSC-8820

OR000728

OR113119

OR113120

OR252193

PS-4579

SBB058825

STL146696

SY001368

ZB008164

CHEBI:91110

M-5202

69Y77091BC

AC-25881

AJ-16178

AK-27106

AN-23660

ANW-50291

BP-21338

BR-27106

DSSTox_GSID_52213

ETHANONE,1-(AMINOPHENYL)-

SC-25871

TRA0069241

1-(2-Aminophenyl)ethanone #

BB_SC-9205

DSSTox_CID_30784

MFCD00007717

ZINC00164490

1-(2-aminophenyl)-ethanone

AI3-04095

AM20060473

DB-014028

ST24032157

ST51038535

TC-139036

UNII-69Y77091BC

AKOS000120944

J-507741

W-105581

Ethanone, 1-(aminophenyl)-

1-(2-amino-phenyl)-ethanone

Tox21_304027

1-(2-aminophenyl)ethane-1-one

551-93-9

1-(2-aminophenyl)-1-ethanone

1-(2-Aminophenyl)Ethan-1-One

Acetophenone, 2'-amino- (8CI)

MCULE-8977994715

NCGC00357236-01

CAS-551-93-9

EINECS 209-002-8

Ethanone, 1-(2-aminophenyl)-

27941-88-4

MolPort-000-145-929

25384-14-9 (hydrochloride)

InChI=1/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3

PRACTICALLY INSOL IN WATER; SOL IN ALC
Literature: Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 68
Literature: #SOL IN ETHER
Literature: Lide, D.R. (ed). CRC Handbook of Chemistry and Physics. 72nd ed. Boca Raton, FL: CRC Press, 1991-1992., p. 3-22

Dimethylallyl alcohol

ASUAYTHWZCLXAN-UHFFFAOYSA-N

gamma-Methylcrotyl Alcohol

Prenol

Prenyl alcohol

AC1Q1NVX

AC1L1WRV

3-Methylcrotyl alcohol

AC1Q77UI

3,3-Dimethylallyl alcohol

KSC271Q5L

ACMC-1AZ43

EBD5438

M0714

CTK1H1855

NE10242

RP18453

3-Methyl-2-butenyl alcohol

ZINC897129

C01390

55MY0HM445

3-methylbut-2-enol

3-Methyl-2-butenol

OR035179

NSC158709

DTXSID2027206

OR113460

3,3-Dimethylallyl alcohol, Prenol

STL163363

CHEMBL3184952

LS-2909

BBL011665

UNII-55MY0HM445

DSSTox_CID_7206

CHEBI:16019

3,3-Dimethylallyl alcohol; Prenyl alcohol

A830750

ANW-32368

KB-70950

SC-77150

TRA0070929

DSSTox_GSID_27206

.gamma.,.gamma.-Dimethylallyl alcohol

AJ-24267

AK-48339

AN-23688

DSSTox_RID_78350

ZINC00897129

MFCD00002916

BB_NC-2261

2-Butenol, 3-methyl

LMFA05000106

NSC 158709

RTR-019627

TR-019627

ST24042313

NSC-158709

3-methyl-2-buten-1ol

J-512892

J-003259

I14-6190

AKOS005716671

FT-0616060

FEMA No. 3647

BRN 1633479

Tox21_202234

Tox21_303419

3-Methyl-2-butene-1-ol

3-Methylbut-2-en-1-ol

556-82-1

2-methyl-2-buten-4-ol

3-METHYL-2-BUTEN-1-OL

MCULE-3984123588

NCGC00259783-01

NCGC00257241-01

NCGC00249194-01

EINECS 209-141-4

CAS-556-82-1

3-methyl-2 -buten-1-ol

Methyl-3-but-2-en-1-ol

3-methyl-but-2-en-1-ol

57643-00-2

135146-66-6

MolPort-001-793-102

2-Buten-1-ol, 3-methyl-

3-Methyl-2-buten-1-ol, 99%

3-Methyl-2-buten-1-ol, >=98%, FG

4-01-00-02129 (Beilstein Handbook Reference)

InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H

Isobutenylcarbinol

Methallylcarbinol

Isopropenylethyl alcohol

isopentenyl alcohol

Methallyl carbinol

Isoprenol

CPJRRXSHAYUTGL-UHFFFAOYSA-N

3-Isopentenyl alcohol

KJ25C8CPFA

AC1L20SH

UNII-KJ25C8CPFA

AC1Q1J51

Delta(3)-isopentenyl alcohol

M0726

CTK2H8203

NE10247

3-methyl-3-butenyl alcohol

3-methyl-3-butenol

DTXSID4052506

NSC122673

OR035180

STL146351

BBL027415

CHEMBL3561140

ZINC1712065

CHEBI:62898

ACMC-209p31

A838675

ANW-36779

SC-28771

LS-47241

DSSTox_GSID_52506

TL8005214

LMFA05000107

ZINC01712065

MFCD00002933

DSSTox_CID_31079

BB_NC-2269

NSC 122673

NSC-122673

TR-024456

RTR-024456

2-methyl-1-buten-4ol

I14-6195

AKOS005721136

FT-0616079

2-methyl-4-hydroxy-1-butene

2-methyl-4-hydroxybut-1-ene

3-methyl-3-butene-1-ol

Tox21_303733

EN300-94630

3-Methylbut-3-en-1-ol

763-32-6

3-METHYL-3-BUTEN-1-OL

2-Methyl-1-buten-4-ol

NCGC00357042-01

CAS-763-32-6

EINECS 212-110-8

Methyl-3-but-3-en-1-ol

3-methyl-but-3-en-1-ol

MolPort-003-926-226

3-Buten-1-ol, 3-methyl-

3-Methyl-3-buten-1-ol, >=97%

3-Methyl-3-buten-1-ol, 97%

3-Methyl-3-buten-1-ol, purum, >=98.0% (GC)

DPLGXGDPPMLJHN-UHFFFAOYSA-N

DPLGXGDPPMLJHN-UHFFFAOYSA-

Methyl isohexyl ketone

Methyl 4-Methylpentyl Ketone

Methyl 4-methylpentyl ketone|

AC1L220C

5697AC

M0700

CTK3I7994

2-Methyl-6-heptanone

NE19956

ACMC-209ri4

NSC39665

6-Methylheptan-2-one

SCHEMBL130602

6-METHYL-2-HEPTANONE

N203Q7UI56

AK116690

OR037481

DTXSID7061302

LP022274

UNII-N203Q7UI56

ZINC1671497

6-Methyl-2-heptanone, AldrichCPR

6-methyl-heptan-2-one

AB1008387

ANW-39914

NSC-39665

NSC 39665

AJ-29215

LMFA12000041

MFCD00026527

KB-249181

TR-033116

AKOS009157571

W-109100

FT-0621212

2-Heptanone, 6-methyl-

928-68-7

MCULE-7256575819

EINECS 213-179-7

MolPort-003-913-787

InChI=1/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3

WYDAUGNQLUXTFB-UHFFFAOYSA-N

AC1L1GG7

CTK0I0105

5-METHYL-2-HEPTANONE

5-methylheptan-2-one

SCHEMBL408474

OR031520

5-methyl-heptan-2-one

KB-43710

LMFA12000050

AKOS011384478

2-Heptanone, 5-methyl-

FT-0692773

Z2380469137

18217-12-4

MolPort-013-812-341

methyldisulfanyldisulfanyl-methane

dimethyltetrasulfane

Dimethyl pertetrasulfide

Dimethyl tetrasulphide

Dimethyl tetrasulfide

(methyltetrasulfanyl)methane

NPNIZCVKXVRCHF-UHFFFAOYSA-N

Tetrasulfide, dimethyl

1,4-Dimethyltetrasulfane

1,4-Dimethyltetrasulfide

AC1L2Y8C

AC1Q7ED4

1,4-Dimethyltetrasulfane #

CTK1G9074

SCHEMBL565279

DTXSID0063997

OR287835

OR041598

AM806645

A831505

KB-50078

AN-19149

C-51300

I09-0133

AKOS006282487

5756-24-1

EINECS 227-278-8

85931-55-1

methylthiobenzoate

thiobenzoic acid methylthioester

methylthiobenzoic acid

METHYLSULFANYL-PHENYL-METHANONE

S-Methyl benzenecarbothioate

methyl thiobenzoate

RQVWTMCUTHKGCM-UHFFFAOYSA-N

thiobenzoic acid methyl ester

S-Ethyl benzothioate

S-Methyl benzenecarbothioate #

S-methyl benzothioate

S-Methyl thiobenzoate

Benzenecarbothioicacid, S-methyl ester

TV2YT5FVUQ

UNII-TV2YT5FVUQ

(METHYLSULFANYL)(PHENYL)METHANONE

Thiobenzoic acid S-methyl ester

Benzenecarbothioic acid, S-methyl ester

AC1Q68RV

AC1L2YL7

(S)-Methyl thiobenzoate

CTK5A9665

SCHEMBL812709

ZINC401997

OR291024

OR040521

DTXSID20207978

ZINC00401997

AKOS024340621

Benzoic acid, thio-, S-methyl ester

MCULE-9793142271

5925-68-8

EINECS 227-656-2

dimethylpentasulphide

dimethylpentasulfane

Dimethyl perpentasulfide

Dimethyl pentasulfide

Dimethyl pentasulphide

(methylpentasulfanyl)methane

HFHOSCCMQJJVKR-UHFFFAOYSA-N

Pentasulfide, dimethyl

AC1Q7EDD

1,5-Dimethylpentasulfane #

AC1L321Q

CTK2H7507

OR047694

OR334430

SCHEMBL2593497

DTXSID20223532

7330-31-6

EINECS 230-823-2

LUKZREJJLWEWQM-UHFFFAOYSA-N

AC1L2V0A

CTK4E2791

CTK8D5270

AKOS028114475

Z2583476121

EINECS 257-509-8

4,8-Dimethylnona-1,3,7-triene

MolPort-006-129-585

1,3,7-Nonatriene,4,8-dimethyl-, (3E)-

ZLCRBFJQCPQSGZ-UHFFFAOYSA-N

AC1L4F6Y

CTK2H7947

2-Methyl-2-bornene

OR291679

OR333499

72540-93-3

3,4,7,7-tetramethylbicyclo[2.2.1]hept-2-ene

1,2,7,7-Tetramethylbicyclo[2.2.1]hept-2-ene #

Bicyclo(2.2.1)hept-2-ene, 1,2,7,7-tetramethyl-

Bicyclo[2.2.1]hept-2-ene, 1,2,7,7-tetramethyl-, (1S,4R)-

Absinthol

THUJONE

Thujon

alpha-Thujone

dl-Thujone

l-Thujone

AC1Q1NPJ

racemic 3-Isothujone

AC1L65FD

R0SQ9G0DU5

GTPL5344

ALPHA- -THUJONE

UNII-86HK1QRJ4K component USMNOWBWPHYOEA-MRTMQBJTSA-N

UNII-R0SQ9G0DU5

SCHEMBL122447

HMS3039B05

CHEBI:9577

CCRIS 8582

C09906

DTXSID3026148

LS-2152

CHEMBL1444078

OR040613

OR282791

ZINC4098408

DSSTox_CID_6148

AN-21370

NSC 93742

DSSTox_GSID_40774

DSSTox_GSID_26148

(-)-alpha-thujone

alpha-(-)-Thujone

MFCD00001313

DSSTox_RID_79595

DSSTox_RID_78036

(+-)-Isothujone

LS-153761

(-)-|A-Thujone

(-)-alpha,beta-Thujone

(-)-3-Isothujone

SMR000568469

MLS001065588

BRN 4660369

(-)-3-thujanone

LMPR0102120019

Tox21_301840

Tox21_200868

Isothujone, (-)-

546-80-5

NCGC00091438-02

NCGC00091438-01

NCGC00164360-01

NCGC00255622-01

NCGC00258422-01

EINECS 208-912-2

CAS-546-80-5

59573-80-7

3-Thujanone, (-)-

MolPort-001-793-638

CAS-76231-76-0

3-Thujanone, (+-)-

(1S,4R,5R)-thujan-3-one

(1S,4R,5R)-(-)-3-thujanone

(-)-alpha-Thujone, >=96.0% (GC)

3-Thujanone, (1S,4R,5R)-(-)-

(1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one

(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one

(1R,2R,5S)-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-3-one

(1R,2R,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-3-one

(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one

[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one

Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-

Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1-alpha,4-alpha,5-alpha)-(+-)- (9CI)

Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1-alpha,4-alpha,5-alpha)-(+-)-

The Henry's Law constant for alpha,beta-thujone is estimated as 1.6X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that alpha,beta-thujone 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 3 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 26 days(SRC). alpha,beta-Thujone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). alpha,beta-Thujone is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.45 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 13, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

In water, 407 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 12, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Literature: #Practically insoluble 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. 1739
Literature: #Soluble in alcohol and many organic solvents
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1739

Using a structure estimation method based on molecular connectivity indices(1), the Koc of alpha,beta-thujone can be estimated to be 390(SRC). According to a classification scheme(2), this estimated Koc value suggests that alpha,beta-thujone is expected to have very moderate mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 13, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

delta-Amorphene

DELTA-CADINENE

AC1L9ADP

C6H8P2

6614AB

X3450

CHEMBL445759

7848KI47OS

C06394

AK110299

ZINC8220462

UNII-7848KI47OS

CHEBI:15385

DTXSID70858792

AJ-57371

(+)-delta-Cadinene

AKOS016008860

(1S,8aR)-delta-cadinene

(+)-D-Cadinene

LMPR0103330001

483-76-1

Cadina-1(10),4-diene

(1S,8aR)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene

(1S,8aR)-1-isopropyl-4,7-di-methyl-1,2,3,5,6,8a-hexahydronaphthalene

(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene

(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene

Epicubenol

COGPRPSWSKLKTF-UHFFFAOYSA-N

Cubenol

AC1LAT85

1-epi-Cubenol

4-Muurolen-1-ol

OR092197

(-)-Cubenol

SCHEMBL14350491

10.beta.H-Cadin-4-en-1-ol

1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalenol

4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-ol

1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalenol-, [1S-(1.alpha.,4.beta.,4a.beta.,8a.alpha.)]-

4a(2H)-Naphthalenol, 1,3,4,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4beta,4aalpha,8aalpha))-

Epizonarene

FIAKMTRUEKZMNO-UHFFFAOYSA-N

AC1LC6UO

4,6-Cadinadiene

CTK8I6853

4-Isopropyl-1,6-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene

4-Isopropyl-1,6-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene #

1,6-dimethyl-4-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalene

GERANIOL

GLZPCOQZEFWAFX-JXMROGBWSA-N

GLZPCOQZEFWAFX-UHFFFAOYSA-N

Neraniol

Geraniol alcohol

Geranyl alcohol

Guaniol

Lemonol

Meranol

racemic Geraniol

beta-Geraniol

Geraniol Extra

trans-Geraniol

AC1LCUHT

Geraniol, analytical standard

t-geraniol

AC1Q7BUA

2E-geraniol

Geraniol 98

Geraniol (natural)

.beta.-Geraniol

GTPL2467

CHEMBL25719

NCI9279

NSC9279

SCHEMBL19824

SCHEMBL19826

(E)-Geraniol

G0027

Geraniol (E)

Geraniol, 98%

HMS500J15

HSDB 484

(E)-Nerol

NSC46105

RP21876

C01500

CCRIS 7243

HMS1921H17

L837108USY

SPECTRUM1501132

AK109284

DTXSID8026727

Jsp000567

LP066354

LS-2765

LS-2977

NSC 9279

NSC-9279

SBB007719

A834344

CHEBI:17447

CHEBI:24221

DSSTox_CID_6727

UNII-L837108USY

ZINC1529210

AJ-26579

AN-22418

BSPBio_002919

CCG-37618

CJ-05167

DSSTox_GSID_26727

EBD2761143

FCH2256423

FCH3409296

FCH4510642

KB-52242

NSC-46105

SC-22671

SC-79539

BDBM50037023

DSSTox_RID_78202

MFCD00002917

NCGC00013095

Spectrum5_001513

ZINC01529210

AI3-00206

AI3-28202

RTR-001237

ST24026345

ST50824486

TR-001237

3,7-Dimethyloctan-1-ol, tetradehydro derivative

AKOS009031393

EPA Pesticide Chemical Code 597501

Epitope ID:181525

I14-6948

Q-201154

2,6-octadien-8-ol

3,6-octadien-1-ol

BRN 1722456

FEMA No. 2507

FEMA No. 2770

IDI1_000193

Geraniol, natural, >=97%, FG

I14-17819

LMPR0102010016

3,7-Dimethyl-2,6-octadienol

BBV-34551455

Tox21_110010

Tox21_202386

Tox21_300136

trans-3,6-octadien-1-ol

106-24-1

624-15-7

cis-3,6-octadien-1-ol

Geraniol, >=97%, FCC, FG

WLN: Q2UY1&3UY1&1 -T

8007-13-4

Geraniol, Vetec(TM) reagent grade, 97%

NCGC00013095-01

NCGC00013095-02

NCGC00013095-03

NCGC00013095-04

NCGC00013095-05

NCGC00013095-06

NCGC00013095-07

NCGC00013095-08

NCGC00013095-10

NCGC00094905-01

NCGC00094905-02

NCGC00094905-03

NCGC00094905-04

NCGC00094905-05

NCGC00253926-01

NCGC00259935-01

CAS-106-24-1

EINECS 203-377-1

EINECS 203-378-7

EINECS 210-831-2

EINECS 269-750-6

68311-14-8

SR-05000002389

Tox21_110010_1

MolPort-001-769-751

2,6-Dimethyl-2,6-octadien-8-ol

3,7-Dimethyl-2,6-octadien-1-ol

3,7-dimethylocta-2,6-dien-1-ol

1-Octanol, 3,7-dimethyl-, tetradehydro deriv.

3,7-dimethyl-trans-2,6-octadiene-1-ol

2,6-Dimethyl-trans-2,6-octadien-8-ol

3,7-Dimethyl-trans-2,6-octadien-1-ol

SR-05000002389-1

trans-2,6-Dimethyl-2,6-octadien-8-ol

trans-3,7-Dimethyl-2,6-octadien-1-ol

2, 3,7-dimethyl-, trans-

WLN: Q2UY1 & 3UY1 & 1-C

WLN: Q2UY1 & 3YU1 & 1-Z

trans-3,7-Dimethyl octa-2,6-dien-1-ol

2-trans-3,7-dimethyl-2,6-octadiene-1-ol

(E)-3,7-dimethyl-2,6octadien-1-ol

2-trans-3,7-Dimethyl-2,6-octadien-1-ol

2,6-Octadien-1-ol, 3,7-dimethyl-

2, 3,7-dimethyl-,(Z)-

4-01-00-02277 (Beilstein Handbook Reference)

(E)-3,7-Dimethyl-2,6-octadien-1-ol

(E)-3,7-Dimethylocta-2,6-dien-1-ol

2, 3,7-dimethyl-, (E)-

2, 3,7-dimethyl-, (Z)-

BRD-K03568070-001-01-1

(2E)-3,7-dimethyl-1-octa-2,6-dienol

(2E)-3,7-Dimethyl-2,6-octadien-1-ol

(2E)-3,7-dimethylocta-2,6-dien-1-ol

(E)-3,7-dimethyl-octa-2,6-dien-1-ol

Octadien-1-ol, 3,7-dimethyl-, (E)-

(2E)-3,7-Dimethyl-2,6-octadien-1-ol #

2,6-Octadien-1-ol, 3,7-dimethyl-, trans-

2,6-Octadien-1-ol,3,7-Dimethyl-,(E)-

3,7-Dimethyl-2,6-octadien-1-ol, (E)-

3,7-Dimethyl-2,6-octadien-1-ol, (Z)-

A884F9B1-42B7-4350-ACC7-8E71E86A9943

2,6-Octadien-1-ol, 3,7-dimethyl-, (E)-

2,6-OCTADIEN-1-OL; 3,7-DIMETHYL-; (E)-

2,6-Octadien-1-ol, 3,7-dimethyl-, (2E)-

InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7

The Henry's Law constant for geraniol is estimated as 1.15X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 3.0X10-2 mm Hg(1), and water solubility, 100 mg/L(2). This Henry's Law constant indicates that geraniol is expected to volatilize 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 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)(3) is estimated as 34 days(SRC). Geraniol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Geraniol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. 6th ed., New York, NY: McGraw-Hill (1984) (2) Chem Inspect Test Inst; Biodegradation and Bioaccumulation Data of Existing Chemicals Based on the CSCL Japan; Published by Japan Chemical Industry Ecology-Toxicology & Information Center. ISBN 4-89074-101-1 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Using a structure estimation method based on molecular connectivity indices(1), the Koc of geraniol can be estimated to be 90(SRC). According to a classification scheme(2), this estimated Koc value suggests that geraniol is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 2, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)

CALAMENENE

PGTJIOWQJWHTJJ-STQMWFEESA-N

cis-Calamenene

AC1O57ER

(Z)-calamenene

CTK1D6110

ZINC85880350

Cadina-1,3,5-triene

IT SHOULD BE NOTED THAT cis-calamenene is eluted late vs trans-calamenene

(1S,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene

(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

(1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene

Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S-cis)-

(?)-Kelsoene

CHEMBL400313

345910-50-1

Muurolene

alpha-Muurolene

B1-Cadinene

C20272

CHEBI:64797

(+)-alpha-muurolene

DTXSID90144629

10208-80-7

(1S,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene

(1S,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene

Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4aalpha,8aalpha))-