beta-Cyclocitral

432-25-7

b-cyclocitral

2,6,6-Trimethylcyclohexene-1-carbaldehyde

2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde

1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-

.beta.-Cyclocitral

2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDE

CYCLOCITRAL

2,6,6-trimethylcyclohex-1-enecarbaldehyde

alpha(beta)-Cyclocitral

2,6,6-Trimethylcyclohexenecarbaldehyde

1-Formyl-2,6,6-trimethyl-1-cyclohexene

beta -cyclocitral

Cyclohexenecarboxaldehyde, 2,6,6-trimethyl-

MFCD00079078

52844-21-0

DTXSID7047142

CHEBI:53177

2,6,6-Trimethyl-1-cyclohexen-1-carboxaldehyde

77Y0U2X29G

2,6,6-trimethyl-cyclohexene-1-carboxaldehyde

2,6,6-Trimethyl-1-cyclohexene-1-carbaldehyde

UNII-77Y0U2X29G

beta cyclocitral

beta-cyclocitrol

beta-Cyclocitral, Technical Grade

EINECS 207-081-3

AI3-37227

2,6,6-Trimethyl-1-cyclohexenecarboxaldehyde

UNII-GLL5338RMI

beta-Cyclocitral, >=95%

GLL5338RMI

CYCLOCITRAL, .BETA.-

SCHEMBL309759

b-Cyclocitral, Technical Grade

CHEMBL1952257

DTXCID5027142

?-Cyclocitral, Technical Grade

EINECS 258-219-4

Tox21_302524

beta-Cyclocitral, analytical standard

AKOS022504751

CS-W010947

HY-W010231

MCULE-7819289735

FEMA NO. 3639, .BETA.-

NCGC00256741-01

AS-56746

CAS-432-25-7

SY029933

2,6,6-Trimethyl-1-cyclohexenecarbaldehyde

2,6,6-Trimethyl-Cyclohexenecarboxaldehyde

2,6,6-trimethyl-cyclohexene-1-carbaldehyde

DB-302496

NS00013267

C20425

EN300-180215

F14917

2,6,6-Trimethyl-1-cyclohexene-1-carbaldehyde #

W-202757

Q27124011

Z1255386953

Pentadeuterio-beta-cyclocitral;1-Formyl-2,6,6-trimethyl-1-cyclohexene

InChI=1/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H

1-HEPTADECENE

heptadec-1-ene

6765-39-5

HEPTADECENE

Hexahydroaplotaxene

NSC 77132

26266-05-7

64743-02-8

MFCD00009000

NSC-77132

P33057D09T

heptadecen

1-aHeptadecene

UNII-P33057D09T

EINECS 229-825-6

EINECS 247-567-2

EINECS 265-207-2

C17H34

C30-38 olefin

1-Heptadecene, 98%

AI3-36483

UNII-04DAD0KDZ0

04DAD0KDZ0

CHEBI:64502

DTXSID00873236

NSC77132

LMFA11000318

AKOS015912747

1-heptadecene [standard material for gc]

DB-055053

H0372

NS00046571

S0347

D90849

Q27104917

BETA-IONONE

79-77-6

14901-07-6

(E)-beta-Ionone

trans-beta-Ionone

4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one

4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one

(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one

(E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one

.beta.-Ionone

b-ionone

beta-E-Ionone

4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one

beta-Cyclocitrylideneacetone

3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-

FEMA No. 2595

CCRIS 6249

NSC 402758

beta-Ionon

(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

UNII-A7NRR1HLH6

A7NRR1HLH6

EINECS 238-969-9

Ionone, .beta.-

3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

CCRIS 4289

beta-Ionone (trans)

trans-.beta.-Ionone

DTXSID4021769

CHEBI:32325

(E)-|A-Ionone

IONONE, BETA

EINECS 201-224-3

EINECS 288-959-3

(E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one

MFCD00001549

NSC-46137

9-apo-beta-caroten-9-one

NSC-402758

3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-

BRN 1909544

.beta.-Cyclocitrylideneacetone

AI3-25073

DTXCID901769

4-(2,6,6-Trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one

HSDB 8269

.beta.-Ionene

EC 201-224-3

EC 238-969-9

2-07-00-00140 (Beilstein Handbook Reference)

NSC46137

85949-43-5

4-(2,6,6-Trimethyl-1(or 2)-cyclohexen-1-yl)-3-buten-2-one

trans-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one

ss-Ionone

CAS-79-77-6

WLN: L6UTJ A1U1V1 B1 F1 F1

(E)-.beta.-Ionone

4-(2,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one

3-Buten-2-one,6,6-trimethyl-1-cyclohexen-1-yl)-

4-(2,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one

4-(2,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one

DTXSID9025451

[E]-4-[2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one

beta ionone

beta -ionone

beta -E-ionone

Ionone, beta-

|A-Jonone

Trans-beta -ionone

(E)-beta -ionone

beta-Ionone, 96%

beta-Ionone, synthetic

BETA-IONONE [FCC]

(3E)-BETA-IONONE

.beta.-Ionone isomer # 1

.beta.-Ionone isomer # 2

SCHEMBL23953

.BETA.-IONONE [MI]

.BETA.-IONONE [FHFI]

US9144538, beta-Ionone

CHEMBL559945

beta-Ionone, analytical standard

DTXCID3027952

US9138393, ?-Ionone

FEMA 2595

BETA-CYCLOCITRYLIDENACETONE

3-BENZYLAMINO-PROPIONICACID

BDBM181139

HY-W015084A

Tox21_201454

Tox21_300709

Tox21_302862

BBL009828

NSC402758

STK801279

beta-Ionone, natural, >=85%, FG

AKOS000121023

CS-W015800

HY-W015084

beta-Ionone, purum, >=95.0% (GC)

NCGC00248145-01

NCGC00248145-02

NCGC00256534-01

NCGC00257517-01

NCGC00259005-01

AM806748

AS-68699

VS-02204

beta-Ionone, natural (US), >=85%, FG

CAS-14901-07-6

CS-0149266

NS00001727

EN300-18432

D70747

EN300-755077

F81525

beta-Ionone, predominantly trans, >=97%, FCC, FG

J-008542

W-104258

Q27114873

4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one

F0451-1336

(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)-but-3-en-2-one

(E)-4-(2,6,6-trimethylcyclohex-1-enyl)but-3-en-2-one

4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one

(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one

4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-(E)-3-Buten-2-one

(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl) but-3-en-2-one

3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)

InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7

The Henry's Law constant for beta-ionone is estimated as 8.1X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.054 mm Hg(1), and water solubility, 169 mg/L(1). This Henry's Law constant indicates that beta-ionone 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 19 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 10 days(SRC). beta-Ionone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Even though the vapor pressure is low environmentally at standard temperature and pressure, there is a detectable odor; therefore, beta-ionone may volatilize from dry soil(SRC).
Literature: (1) Fichan I et al; J Chem Eng Data 44: 56-62 (1999) (2) 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 beta-ionone can be estimated to be 670(SRC). According to a classification scheme(2), this estimated Koc value suggests that beta-ionone is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of July 13, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

GEOSMIN

19700-21-1

(-)-geosmin

Octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol

MYW912WXJ4

CHEBI:46702

trans-1,10-dimethyl-trans-decalol

(4S-(4alpha,4aalpha,8abeta))-Octahydro-4,8a-dimethyl-4a(2H)-naphthol

(4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol

trans-1,10-Dimethyl-trans-9-decalol

(4S,4aS,8aR)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol

4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, [4S-(4.alpha.,4a.alpha.,8a.beta.)]-

(4S,4aS,8aR)-4,8a-dimethyl-decahydronaphthalen-4a-ol

4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-,(4.alpha.,4a.alpha.,8a.beta.)-

(+/-)-Geosmin

1,10-Dimethyl-9-decalol

EINECS 243-239-8

UNII-MYW912WXJ4

rac Geosmin

4,8a-Dimethyloctahydro-4a(2H)-naphthalenol #

4,8alpha-dimethyl-octahydro-naphthalen-4alpha-ol

GEOSMIN [MI]

4,8A-DIMETHYLOCTAHYDRONAPHTHALEN-4A(2H)-OL

39 - Geosmin and MIB

SCHEMBL50009

4a-.alpha.-(2H)-Naphthol, octahydro-4-.alpha.,8a-.beta.-dimethyl-

CHEMBL2374043

FEMA NO. 4682

(4S,4aS,8aR)-Octahydro-4,8a-dimethyl-4a(2H)-naphthalenol

4a-alpha-(2H)-Naphthol, octahydro-4-alpha,8a-beta-dimethyl-

DTXSID801024112

4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, (4S-(4-alpha,4a-alpha,8a-beta))-

NCGC00165950-01

(+/-)-Geosmin 10 microg/mL in Methanol

(+/-)-Geosmin 100 microg/mL in Methanol

NS00122563

Q420233

2-METHYLISOBORNEOL

1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol

2-Bornanol, 2-methyl-

68330-43-8

(-)-2-Methyl Isoborneol

Bicyclo(2.2.1)heptan-2-ol, 1,2,7,7-tetramethyl-, exo-

Bicyclo[2.2.1]heptan-2-ol, 1,2,7,7-tetramethyl-, (1R-exo)-

18680-50-7

CCRIS 6593

D43XMP4DNW

2-Methylborneol

starbld0001530

UNII-D43XMP4DNW

3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol

SCHEMBL50282

LFYXNXGVLGKVCJ-UHFFFAOYSA-N

2-Norbornanol, 1,2,7,7-tetramethyl-

1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol #

Q1082826

(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol

3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-

3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)-

beta-ionone 5,6-epoxide

EINECS 245-542-0

5,6-beta-Ionone epoxide

DTXSID8051885

4-(1,2-Epoxy-2,6,6-trimethylcyclohexyl)-3-butenone-2

WLZ3135

ZTJZJYUGOJYHCU-UHFFFAOYSA-N

DB-282879

NS00013296

Q27159719

4-(2,6,6-trimethyl-1,2-epoxycyclohexyl)-3-buten-2-one

BENZOTHIAZOLE

95-16-9

BENZO[D]THIAZOLE

1,3-Benzothiazole

Benzosulfonazole

1-Thia-3-azaindene

Vangard BT

benzothiazol

USAF EK-4812

FEMA No. 3256

CHEBI:45993

O-2857

MFCD00005775

G5BW2593EP

DTXSID7024586

NSC-8040

BT

DTXCID204586

benzthiazole

FEMA Number 3256

CAS-95-16-9

CCRIS 7893

HSDB 2796

NSC 8040

EINECS 202-396-2

BRN 0109468

UNII-G5BW2593EP

s-benzothiazole

AI3-05742

Benzothiazole, 96%

1,3-Benzothiazole #

BENZOTHIAZOLE [MI]

Epitope ID:138946

EC 202-396-2

SCHEMBL8430

BENZOTHIAZOLE [FHFI]

BENZOTHIAZOLE [HSDB]

WLN: T56 BN DSJ

4-27-00-01069 (Beilstein Handbook Reference)

MLS001050134

Benzothiazole, >=96%, FG

CHEMBL510309

SCHEMBL9304593

NSC8040

Benzothiazole, analytical standard

AMY23315

Tox21_201853

Tox21_303232

BDBM50444460

LT0034

STL268890

AKOS000120178

AC-3297

CS-W013350

FS-4155

HY-W012634

MCULE-5257468117

NCGC00091399-01

NCGC00091399-02

NCGC00257070-01

NCGC00259402-01

BOT

SMR001216577

DB-057562

B0092

NS00000291

Benzothiazole, Vetec(TM) reagent grade, 96%

EN300-19148

D77749

AC-907/25014160

Q419096

Q-100900

F0001-2268

Z104472964

InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5

The Henry's Law constant for benzothiazole is estimated as 3.7 X 10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that benzothiazole will volatilize slowly from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 114 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 832 days(2,SRC). Benzothiazole's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces should be slow(SRC).
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)

The Koc of benzothiazole is estimated as approximately 295(SRC), using an experimental log Kow of 2.01(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that benzothiazole has moderate mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)

8-Methylheptadecane

Heptadecane, 8-methyl-

13287-23-5

8-methyl-heptadecane

HEPTADECANE,8-METHYL-

8-methylhep-tadecane

NSC158665

DTXSID70303510

LMFA11000600

NSC-158665

7-METHYLHEPTADECANE

20959-33-5

Heptadecane, 7-methyl-

7-methyl-heptadecane

heptadecane, 7-methyl

DTXSID50943251

LMFA11000511

DB-307398

Dihydro-beta-ionone

17283-81-7

4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone

4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one

7,8-Dihydro-beta-ionone

2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

FEMA No. 3626

4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone

4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one

Dihydro-b-ionone

UNII-710YK6CESE

EINECS 241-318-1

710YK6CESE

4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butan-2-one

AI3-32482

Dihydro-.beta.-ionone

DTXSID4047200

CHEBI:18015

.alpha.,.beta.-Dihydro-.beta.-ionone

Dihydro-|A-ionone

Latia oxyluciferin

Dihydro-fA-ionone

5-Megastigmen-9-one

DIHYDRO-?-IONONE

.beta.-Ionone, dihydro-

7,8-Dehydro-beta-ionone

C03527

.beta.-7,8-Dihydroionone

4-(2,6,6-trimethyl-1-cyclohexenyl)butan-2-one

7,8-Dihydro-.beta.-ionone

SCHEMBL441670

alpha,beta-Dihydro-beta-ionone

Dihydro-beta-ionone, >=90%

CHEMBL3188345

DTXCID2027200

Tox21_302666

MFCD00456730

AKOS015903877

DIHYDRO-.BETA.-IONONE [FHFI]

FS-4346

NCGC00256712-01

CAS-17283-81-7

CS-0153466

D5751

NS00013271

D93119

4-(2,6,6-trimethyl-1-cyclohexenyl)-butan-2-one

4-(2,6,6-trimethylcyclohex-1-enyl)butan-2-one

4-(2,6,6-trimethyl-cyclohex-1-enyl)-butan-2-one

1-(1,1,5-Trimethylcyclohex-5-en-6-yl)-butan-3-one

4-(2,6,6-trimethyl-cyclohex-1 -enyl)-butan-2-one

Q27102766

4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 9CI

2-BUTANONE, 4-(2,6,6- TRIMETHYL-1-CYCLOHEXEN-1-YL)-

InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H

2,3-PENTANEDIONE

pentane-2,3-dione

600-14-6

Acetylpropionyl

Acetyl propionyl

2,3-Pentadione

Acetylpropionyl (VAN)

FEMA No. 2841

2,3-pentane-dione

Pentan-2,3-dione

ethyl methyl diketone

K4WBE45SCM

CH3C(O)C(O)C2H5

CHEBI:52774

NSC-7613

MFCD00009313

Acetyl propionyl (natural)

2,3-pentandione

CCRIS 2946

NSC 7613

EINECS 209-984-8

UNII-K4WBE45SCM

BRN 1699638

2,3,-pentanedione

23-PENTANEDIONE

2,3-Pentanedione, 97%

4-01-00-03660 (Beilstein Handbook Reference)

Acetylpropionyl; NSC 7613

SCHEMBL106990

CHEMBL192809

DTXSID6051435

BDBM22765

FEMA 2841

HSDB 8326

2,3-PENTANEDIONE [FCC]

AMY4046

NSC7613

2,3-PENTANEDIONE [FHFI]

2,3-Pentanedione, analytical standard

AKOS009156847

CS-W013714

HY-W012998

MCULE-3065014067

2,3-Pentanedione, >=96%, FCC, FG

PD164983

2,3-Pentanedione, natural, >=96%, FG

DB-003231

NS00013104

P0051

EN300-39756

Q-100694

Q19903182

InChI=1/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H

The Henry's Law constant for 2,3-pentanedione is estimated as 3.95X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 20 mm Hg(1), and water solubility, 6.67X10+4 mg/L(2). This Henry's Law constant indicates that 2,3-pentanedione 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 16 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 11 days(SRC). 2,3-Pentanedione's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 2,3-pentanedione from dry soil surfaces may exist based upon its vapor pressure(1).
Literature: (1) US Occupational Safety & Health Administration; Chemical Sampling Information. 2,3-Pentanedione. Available from, as of June 9, 2016 https://www.osha.gov/dts/chemicalsampling/data/CH_260240.html (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 9, 2016: http://www2.epa.gov/tsca-screening-tools (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 2,3-pentanedione can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2,3-pentanedione 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 June 9, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)

3-Hydroxyhexan-2-one

54123-75-0

2-Hexanone, 3-hydroxy-

2-hexanon-3-ol

SCHEMBL109114

DTXSID60573649

UHSBCAJZDUQTHH-UHFFFAOYSA-N

AKOS022175263

A901347

3-hydroxypentan-2-one

3-HYDROXY-2-PENTANONE

3142-66-3

2-Pentanone, 3-hydroxy-

Acetyl ethyl carbinol

Acetylethylcarbinol

2-pentanon-3-ol

1-Acetyl-1-propanol

1-Hydroxypropyl methyl ketone

FEMA No. 3550

BQA0W5LG7K

hydroxypentanone,3-hydroxy-2-pentanone

UNII-BQA0W5LG7K

Methyl furan-2-carboxlate

acetyl propanol

2-Oxo-3-pentanol

SCHEMBL107741

FEMA 3550

DTXSID00863112

CHEBI:173350

HY-N11411

LMFA12000022

3-HYDROXY-2-PENTANONE [FHFI]

(+/-)-3-HYDROXY-2-PENTANONE

3-HYDROXY-2-PENTANONE, (+/-)-

DB-270655

CS-0643390

Q27274812

2,3-Hexanediol

hexane-2,3-diol

617-30-1

70859-22-2

2,3-Hexanediol #

RS-2,3-hexanediol

SCHEMBL24401

DTXSID30334204

(SS)- or (RR)-2,3-hexanediol

2,6,6-Trimethylcyclohex-2-en-1-one

2,6,6-Trimethyl-2-cyclohexen-1-one

20013-73-4

2,6,6-trimethyl-2-cyclohexenone

2-Cyclohexen-1-one, 2,6,6-trimethyl-

077U78EJL5

EINECS 243-465-7

UNII-077U78EJL5

SCHEMBL2996151

DTXSID10173830

2,6,6- Trimethyl-2-cyclohexenon

BCP25842

AKOS040767336

2,6,6-trimethyl-cyclohex-2-en-1-one

2,2,6-TRIMETHYLCYCLOHEX-5-ENONE

DB-239557

NS00021814

Q27236270

2,6,6-Trimethyl-1-Cyclohex-2-Enone; 2-Cyclohexen-1-one, 2,6,6-trimethyl-

2,6,6-Trimethyl-2-cyclohexen-1-one; 2-Cyclohexen-1-one, 2,6,6-trimethyl-; 2,6,6-Trimethyl-2-cyclohexen-1-one; 2,2,6-Trimethylcyclohex-5-enone; 2,6,6-Trimethyl-2

HEPTADECANE

n-Heptadecane

629-78-7

Heptadekan

n-Heptadecane (d36)

H7C0J39XUM

DTXSID7047061

CHEBI:16148

MFCD00009002

NSC-172782

Hexadecane, methyl-

Heptadecane, analytical standard

EINECS 211-108-4

UNII-H7C0J39XUM

NSC 172782

BRN 1738898

AI3-36898

Heptadecane purum

Normal-heptadecane

PJ8

Heptadecane, 99%

Analytical Reagent,95.0%

4-01-00-00548 (Beilstein Handbook Reference)

CHEMBL3185332

DTXCID5027061

Samarium(III)ChlorideHexahydrate

HSDB 8347

CH3-[CH2]15-CH3

Tox21_302278

LMFA11000003

NSC172782

STL355860

AKOS000487450

MCULE-3718944215

Heptadecane, purum, >=98.0% (GC)

NCGC00256101-01

AS-56326

CAS-629-78-7

DB-054356

CS-0197341

H0023

NS00012511

C01816

D97702

Heptadecane; NSC 172782; TS 7; n-Heptadecane

Q150888

43B472DE-3A6B-4855-8457-9D679B0D1C87

InChI=1/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H

The Henry's Law constant for heptadecane is estimated as 3.1X10-2 atm-cu m/mole(SRC) derived from its vapor pressure, 2.28X10-4 mm Hg(1), and water solubility, 2.3X10-3 mg/L(2). This Henry's Law constant indicates that heptadecane 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)(4) is estimated as 1.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(4) is estimated as 6.2 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(5). Heptadecane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Heptadecane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) WakehamSG et al; Canadian J Fish Aquat Sci 40: 304-21 (1983) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2016: http://www2.epa.gov/tsca-screening-tools (5) US EPA; EXAMS II Computer Simulation (1987)

In water, 2.3X10-3 mg/L at 25 deg C
Literature: Wakeham SG ET al; Canadian J Fish Aqua Sci 40: 304-21 (1983)
Literature: #Insoluble in water
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-388
Literature: #Slightly soluble in ethanol, carbon tetrachloride; soluble in ethyl ether
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-288

The Koc of heptadecane is 2.5X10+5(1). According to a classification scheme(2), this Koc value suggests that heptadecane is expected to be immobile in soil.
Literature: (1) Wakeham SG et al; Canadian J Fish Aqua Sc 40: 304-21 (1983) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

HEXADECANE

n-Hexadecane

544-76-3

Cetane

n-Cetane

Hexadekan

Cetan

Zetan

CCRIS 5833

HSDB 6854

F8Z00SHP6Q

NSC 7334

EINECS 208-878-9

BRN 1736592

AI3-06522

UNII-F8Z00SHP6Q

MFCD00008998

DTXSID0027195

CHEBI:45296

HEXADECANE, N-

NSC-7334

PARAFOL 16-97

DTXCID607195

Hexadecane-1-D 98 atom % d

EC 208-878-9

4-01-00-00537 (Beilstein Handbook Reference)

hexadecan

Pentadecane, methyl-

Hexadecane, analytical standard

CH3-(CH2)14-CH3

CH3-[CH2]14-CH3

CNS

Hexadecane; Cetane; NSC 7334; S 6 (alkane); n-Cetane; n-Hexadecane

Hexadecane solution

n-Hexadecane 10 microg/mL in Acetone

Hexadecane, >=99%

HEXADECANE [HSDB]

HEXADECANE [INCI]

Hexadecane, p.a., 99%

UNII: F8Z00SHP6Q

Hexadecane_RamanathanGurudeeban

CHEMBL134994

QSPL 025

QSPL 078

QSPL 116

Hexadecane, anhydrous, >=99%

NSC7334

Hexadecane, ReagentPlus(R), 99%

Tox21_300485

LMFA11000577

STL453674

AKOS025212855

Hexadecane, purum, >=98.0% (GC)

NCGC00164132-01

NCGC00164132-02

NCGC00254306-01

AS-56424

CAS-544-76-3

SY010655

DB-052582

Hexadecane, Vetec(TM) reagent grade, 98%

CS-0152222

H0066

NS00009955

S0288

D97389

A830206

Q150843

5166841B-BF92-4A7D-8CEF-0B01B374ED0E

InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H

The Henry's Law constant for hexadecane is estimated as 21 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00149 mm Hg(1), and water solubility, 2.1X10-5 mg/L(2). This Henry's Law constant indicates that hexadecane 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 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)(3) is estimated as 6 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is approximately 24 months if adsorption is considered(4). n-Hexadecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexadecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Taylor & Francis, Washington, DC (1999) (2) Coates M et al; Environ Sci Technol 19: 628-32 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)

Using a structure estimation method based on molecular connectivity indices(1), the Koc of hexadecane can be estimated to be 53,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that hexadecane is expected to be immobile in soil(SRC). From the experimental value of Freundlich adsorption constants and organic carbon contents in three Canadian soils (Wendover 16.2% OC; Vaudreil 10.0% OC; Grimsby 1.0% OC)(3), Koc values can be estimated to be in the range of approximately 50-400(SRC). The experimental data of other investigators suggest that less than 20% of hexadecane from solution is adsorbed in soil, sludge and sediment(4-6). However, in all the adsorption experiments(3-6), the concentration of hexadecane solution used for the adsorption study far exceeded the aqueous solubility of hexadecane making the results questionable(SRC).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 17, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (4) Meyers PA, Quinn JG; Nature 244: 23-4 (1973) (5) Kanatharana P, Grob RL; J Environ Sci Health A18: 59-77 (1985) (6) Lee RF; pp. 611-6 in Proc 1977 Oil Spill Conf. New Orleans, LA: American Petroleum Institute (1977)