thymol (CHEBI:27607)

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CHEBI:27607 - thymol

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ChEBI Name	thymol

ChEBI ID	CHEBI:27607

Definition	A phenol that is a natural monoterpene derivative of cymene.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:43365, CHEBI:9581, CHEBI:27006

Supplier Information	ChemicalBook:CB1677384, eMolecules:29909061, ZINC000049852136

Download	Molfile XML SDF

more structures >>

Molfile

call loadScript javascripts\jsmol\core\package.js

call loadScript javascripts\jsmol\core\core.z.js -- required by ClazzNode

call loadScript javascripts\jsmol\J\awtjs2d\WebOutputChannel.js

Jmol JavaScript applet jmolApplet0_object__397942916575519__ initializing

getValue debug = null

getValue logLevel = null

getValue allowjavascript = null

AppletRegistry.checkIn(jmolApplet0_object__397942916575519__)

call loadScript javascripts\jsmol\core\corestate.z.js

viewerOptions:

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Jmol Version: 13.2.7 $Date: 2013-10-01 11:35:15 -0500 (Tue, 01 Oct 2013) $

java.vendor: j2s

java.version: 0.0

os.name: j2s

Access: ALL

memory: 0.0/0.0

processors available: 1

useCommandThread: false

appletId:jmolApplet0_object (signed)

starting HoverWatcher_1

getValue emulate = null

defaults = "Jmol"

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getValue bgcolor = #000

backgroundColor = "#000"

getValue ANIMFRAMECallback = null

getValue APPLETREADYCallback = Jmol._readyCallback

APPLETREADYCallback = "Jmol._readyCallback"

getValue ATOMMOVEDCallback = null

getValue CLICKCallback = null

getValue ECHOCallback = null

getValue ERRORCallback = null

getValue EVALCallback = null

getValue HOVERCallback = null

getValue LOADSTRUCTCallback = null

getValue MEASURECallback = null

getValue MESSAGECallback = null

getValue MINIMIZATIONCallback = null

getValue PICKCallback = null

getValue RESIZECallback = null

getValue SCRIPTCallback = null

getValue SYNCCallback = null

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getValue doTranslate = null

language=en_US

getValue popupMenu = null

getValue script = null

Jmol applet jmolApplet0_object__397942916575519__ ready

call loadScript javascripts\jsmol\core\corescript.z.js

call loadScript javascripts\jsmol\J\script\FileLoadThread.js

starting QueueThread0_2

script 1 started

starting HoverWatcher_3

starting HoverWatcher_4

The Resolver thinks Mol

Marvin 07250700033D

starting HoverWatcher_5

Time for openFile(

Marvin 07250700033D

25 25 0 0 0 0 999 V2000

-0.4468 -0.2281 0.0026 C 0 0 0 0 0 0 0 0 0 2 0 0

0.9754 -0.2281 0.0043 C 0 0 0 0 0 0 0 0 0 1 0 0

-1.0991 1.0292 -0.0122 C 0 0 0 0 0 0 0 0 0 3 0 0

-1.2687 -1.4814 0.0146 C 0 0 2 0 0 0 0 0 0 0 0 0

1.7005 0.9802 -0.0097 C 0 0 0 0 0 0 0 0 0 6 0 0

1.6666 -1.2783 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.3748 2.2325 -0.0180 C 0 0 0 0 0 0 0 0 0 4 0 0

-1.0699 -2.3120 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.0975 -2.3051 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0

1.0351 2.2242 -0.0172 C 0 0 0 0 0 0 0 0 0 5 0 0

1.8091 3.4848 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.1198 1.0946 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.3364 -1.2314 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0

2.7261 0.9538 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2947 -2.0739 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8919 3.1151 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.3042 -1.7048 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.7316 -3.1801 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.0511 -2.6832 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.7151 -3.2053 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.0657 -2.6181 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4109 -1.7164 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0

2.4389 3.5367 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0

2.4432 3.5301 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0

1.1704 4.3704 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 4 0 0 0 0

1 3 4 0 0 0 0

1 4 1 0 0 0 0

2 5 4 0 0 0 0

2 6 1 0 0 0 0

3 7 4 0 0 0 0

4 8 1 0 0 0 0

4 9 1 0 0 0 0

5 10 4 0 0 0 0

10 11 1 0 0 0 0

7 10 4 0 0 0 0

3 12 1 0 0 0 0

4 13 1 0 0 0 0

5 14 1 0 0 0 0

6 15 1 0 0 0 0

7 16 1 0 0 0 0

8 17 1 0 0 0 0

8 18 1 0 0 0 0

8 19 1 0 0 0 0

9 20 1 0 0 0 0

9 21 1 0 0 0 0

9 22 1 0 0 0 0

11 23 1 0 0 0 0

11 24 1 0 0 0 0

11 25 1 0 0 0 0

M END): 16 ms

reading 25 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

25 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C10H14O

Net Charge

Average Mass

150.21756

Monoisotopic Mass

150.10447

InChI

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

InChIKey

MGSRCZKZVOBKFT-UHFFFAOYSA-N

SMILES

CC(C)c1ccc(C)cc1O

Roles Classification
Biological Role(s):	volatile oil component Any plant metabolite that is found naturally as a component of a volatile oil.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	thymol (CHEBI:27607) has parent hydride p-cymene (CHEBI:28768) thymol (CHEBI:27607) has role volatile oil component (CHEBI:27311) thymol (CHEBI:27607) is a monoterpenoid (CHEBI:25409) thymol (CHEBI:27607) is a phenols (CHEBI:33853)

Incoming	thymol sulfate (CHEBI:82911) has functional parent thymol (CHEBI:27607) thymol sulfate(1−) (CHEBI:133663) has functional parent thymol (CHEBI:27607)

IUPAC Name

5-methyl-2-(propan-2-yl)phenol

Synonyms	Sources
1-hydroxy-5-methyl-2-isopropylbenzene	ChemIDplus
2-isopropyl-5-methylphenol	ChemIDplus
3-p-cymenol	ChemIDplus
5-METHYL-2-(1-METHYLETHYL)PHENOL	PDBeChem
5-methyl-2-isopropylphenol	NIST Chemistry WebBook
6-isopropyl-3-methylphenol	NIST Chemistry WebBook
6-isopropyl-m-cresol	ChemIDplus
Thymol	KEGG COMPOUND
thymol	UniProt

Manual Xrefs	Databases
1889	BPDB
1889	VSDB
4258	DrugCentral
C00000155	KNApSAcK
C09908	KEGG COMPOUND
D01039	KEGG DRUG
DB02513	DrugBank
IPB	PDBeChem
LMPR0102090029	LIPID MAPS
View more database links

Registry Numbers	Types	Sources
89-83-8	CAS Registry Number	ChemIDplus
89-83-8	CAS Registry Number	NIST Chemistry WebBook

Last Modified

21 April 2021

General Comment
2011-02-15	Found in oil of thyme and ajwain oil.

CHEBI:27607 - thymol

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