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4-{[6-(Methacryloyloxy)hexyl]oxy}benzenecarboxylic acid

HCID 3730344
NotesReactions
Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
91652-00-5
Standard SMILES
C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1
InChIKey
KAGIRXVDTGQWKF-UHFFFAOYSA-N
Molecular formula
C17H22O5
Average molar mass
306.4 g/mol
Monoisotopic mass
306.1467238

Names & identifiers

Preferred name
4-{[6-(Methacryloyloxy)hexyl]oxy}benzenecarboxylic acid
IUPAC
4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
English name
4-([6-(Methacryloyloxy)hexyl]oxy)benzenecarboxylic acid
Molecular formula
C17H22O5
Molecular weight
306.35

Names & synonyms

91652-00-54-{[6-(methacryloyloxy)hexyl]oxy}benzenecarboxylic acid4-((6-(methacryloyloxy)hexyl)oxy)benzoic acid4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid4-[[6-[(2-methyl-1-oxo-2-propen-1-yl)oxy]hexyl]oxy]Benzoic acidMFCD011663694-({6-[(2-METHYLPROP-2-ENOYL)OXY]HEXYL}OXY)BENZOIC ACID4-([6-(METHACRYLOYLOXY)HEXYL]OXY)BENZENECARBOXYLIC ACID4-((6-[(2-METHYLPROP-2-ENOYL)OXY]HEXYL)OXY)BENZOIC ACID4-[6-(2-Methyl-acryloxy)-hexyloxy]-benzoic acid4-{[6-(methacryloyloxy)hexyl]oxy}benzoic acid4-[6-(2-methylprop-2-enoyloxy)hexyloxy]benzoic acid
Show more names
4-[6-(2-METHYL-ACRYLOYLOXY)HEXYLOXY]BENZOIC ACID4-[[6-[(2-methyl-1-oxo-2-propenyl)oxy]hexyl]oxy]-Benzoic acidBenzoic acid, 4-[[6-[(2-methyl-1-oxo-2-propen-1-yl)oxy]hexyl]oxy]-
Benzoic acid, 4-[[6-[(2-methyl-1-oxo-2-propenyl)oxy]hexyl]oxy]-4-(6-Methacryloyloxy-N-hex-1-yloxy)benzoic acidMLS000331237SCHEMBL1309117CHEMBL1305422DTXSID30395638HMS2383N13SBB059413

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
72.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
11
Heavy atoms
22
Formal charge
0
Complexity
369

Physicochemical properties

Melting point
75 · 75-79 °C(Solv: isopropanol (67-63-0))
Boiling point
457.9 · 457.9±25.0 °C(Predicted)
Density
1.122 · 1.122±0.06 g/cm3(Predicted)
pka
4.48 · 4.48±0.10(Predicted)
InChI
InChI=1S/C17H22O5/c1-13(2)17(20)22-12-6-4-3-5-11-21-15-9-7-14(8-10-15)16(18)19/h7-10H,1,3-6,11-12H2,2H3,(H,18,19)
InChIKey
KAGIRXVDTGQWKF-UHFFFAOYSA-N
SMILES
C(O)(=O)C1=CC=C(OCCCCCCOC(=O)C(C)=C)C=C1
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302-H315-H319-H335
Precautionary statements
261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications

Uses4-{[6-(Methacryloyloxy)hexyl]oxy}benzenecarboxylic acid is a useful research chemical compound.

Preparation methods · 1 item

PreparationThe preparation of 4-([6-(methacryloyloxy)hexyl]oxy)benzenecarboxylic acid is as follows:6-(4-Formylphenoxy)hexyl methacrylate in an amount of 116.14 g, 2100 mL of methanol, an aqueous sodium dihydrogen phosphate solution (obtained by dissolving 43 g of sodium dihydrogen phosphate dihydrate in 570 mL of water) and 73 mL of a 30% hydrogen peroxide solution were added one by one. An aqueous sodium chlorite solution (obtained by dissolving 61.9 g of sodium chlorite with the purity of 80% in 500 mL of water) was added by dropping. After dropping, the reaction liquid was stirred at 45° C. for 3 hours, and the reaction was finished. After slowly cooling the reaction liquid to 20° C., 2250 mL of water was dropped to the reaction liquid, and a solid was precipitated. The solid was collected by filtration, and 72.7 g of 4-((6-(methacryloyloxy)hexyl)oxy)benzoic acid was thus obtained.

Upstream & downstream products

Upstream raw materials

4-(6-Hydroxyhexyloxy)benzoic acidMethacryloyl chloride6-Chlorohexanol

Suppliers40 total

湖北万得化工有限公司15377098680 15377098680 · [email protected]
南京予善化工有限公司025-025-85281586 +86-18105181009
湖南嘉航医药科技有限公司85521272 15200744171 · [email protected]

Related reactions

7 records
New reaction record
HRID 555197 reaction equation
HRID 555197As reactantuspto-grants-2011_11
HRID 555199 reaction equation
HRID 555199As reactantuspto-grants-2011_11
HRID 673588 reaction equation
HRID 673588As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 1077395 reaction equation
HRID 1077395As reactantuspto-grants-1996_08
HRID 1249956 reaction equation
HRID 1249956As productuspto-grants-2002_01
HRID 1532416 reaction equation
HRID 1532416As reactantuspto-grants-2001_03
HRID 1532418 reaction equation
HRID 1532418As reactantuspto-grants-2001_03

Compound notes

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On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes

Database identifiers

CAS
91652-00-5
PubChem CID
3730344
DTXSID
DTXSID30395638
ChEMBL
CHEMBL1305422
Nikkaji
J680.715A
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
上海丽康新材料有限公司+86-16631818819 +86-17736933208 · [email protected]
Chongqing jooe co., ltd+86-15223382610 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
南京书新科技有限公司13151050823 · [email protected]
郑州艾克姆化工有限公司0371-0371-55629727 13323845623 · [email protected]
石家庄晔晟化工科技有限公司18031147013 18031147013 · [email protected]
Shanghai Daken Advanced Materials Co.,Ltd+86-2158073036 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
常州北山化工有限公司+86-021-61559630 +86-13761092941 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
上海腾骞生物科技有限公司021-50895067 18616507272;13681616114;15020344067 · [email protected]
山东千里宏生物科技股份有限公司0543-17705431882 13696309696 · [email protected]
山东万纳生物科技有限公司15315319889 15315319889 · [email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
长沙福臻生物科技有限公司15111215862 18229892877 · [email protected]
重庆博涛生物科技有限公司15223382610 · [email protected]
上海德凯纳高新材料有限公司13938465051 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
常州桦晟化工科技有限公司+86-051985861892 +86-15161116525 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
河南科弘生物科技有限公司0371-55969461 19139748274 · [email protected]
南京予善化工有限公司+86-025-025-85281586 18651653755 · [email protected]
山东明德生物技术有限公司15553348166 · [email protected]
Henan Fengda Chemical Co., Ltd+86-371-86557731 +86-13613820652 · [email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
河南威梯希化工科技有限公司0371-55135753 18003832934 · [email protected]
济南诚泉化工有限公司13616405505 · [email protected]