[ CAS No. 1004-24-6 ] {[proInfo.proName]}

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2D 3D

Structure of 1004-24-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1004-24-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1004-24-6 ]

SDS Specification

Alternatived Products of [ 1004-24-6 ]

Product Details of [ 1004-24-6 ]

CAS No. :	1004-24-6	MDL No. :	MFCD00045564
Formula :	C₈H₁₄O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VEDQBZWFMDUFHU-UHFFFAOYSA-N
M.W :	126.20	Pubchem ID :	13860
Synonyms :

Calculated chemistry of [ 1004-24-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.14
TPSA :	20.23 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	5.47 mg/ml ; 0.0434 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	6.26 mg/ml ; 0.0496 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	4.07 mg/ml ; 0.0323 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Safety of [ 1004-24-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1004-24-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 1004-24-6 ]

[ 1004-24-6 ] Synthesis Path-Downstream 1~2

1
[ 115506-09-7 ]
[ 1004-24-6 ]
[ 3236-48-4 ]

Reference： [1]Journal of the Chemical Society,1953,p. 399,402

2
[ 145576-28-9 ]
[ 1004-24-6 ]

Yield	Reaction Conditions	Operation in experiment
	With lithium aluminium tetrahydride; In diethyl ether; for 1h;Inert atmosphere; Reflux;	To a solution of ethyl 4-methylenecyclohexanecarboxylate (2 g, 11.89 mmol) in ether (40 mL) was added LAH (0.5 g, 13.17 mmol) portionwise under N2. The reaction mixture was refluxed for 1 h and was quenched by addition of 1 mL of EtOAc carefully and refluxed for 10 min. The reaction mixture was cooled down and added 3 mL of 1 N NaOH and stirred for 5 min, filtered off the solid and washed with ether. The filtration was washed with water, brine, dried (MgS04), and removed the solvent to afford (4-methylenecyclohexyl)methanol.

Reference： [1]Journal of Organic Chemistry,1993,vol. 58,p. 2110 - 2114
[2]Patent: WO2015/5901,2015,A1 .Location in patent: Page/Page column 568

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Isomers

Technical Information

? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Halogenation ? Heat of Combustion ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Amines ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Swern Oxidation

Historical Records

Related Functional Groups of
[ 1004-24-6 ]

Alkenyls

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Cyclohex-3-en-1-ylmethanol

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2-(4-Methylcyclohex-3-en-1-yl)propan-2-ol

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[ 3236-48-4 ]

trans-1,4-Cyclohexanedimethanol

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(1R,2R)-Cyclohexane-1,2-diyldimethanol

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[ 3205-34-3 ]

(1S,2S)-Cyclohexane-1,2-diyldimethanol

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[ 1679-51-2 ]

Cyclohex-3-en-1-ylmethanol

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1-Hydroxymethyl-3-cyclopentene

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Alcohols

[ 3236-48-4 ]

trans-1,4-Cyclohexanedimethanol

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(1R,2R)-Cyclohexane-1,2-diyldimethanol

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(1S,2S)-Cyclohexane-1,2-diyldimethanol

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Response
Code	Phrase
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P311	Call a POISON CENTER or doctor/physician.
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P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
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P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P411
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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
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H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 1004-24-6 ] {[proInfo.proName]}

Quality Control of [ 1004-24-6 ]

Related Doc. of [ 1004-24-6 ]

Product Details of [ 1004-24-6 ]

Calculated chemistry of [ 1004-24-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1004-24-6 ]

Application In Synthesis of [ 1004-24-6 ]

[ 1004-24-6 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 1004-24-6 ]

Alkenyls

Aliphatic Cyclic Hydrocarbons

Alcohols

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1004-24-6 ]