Basic information
- CAS
4707-47-5- Standard SMILES
COC(=O)c1c(C)cc(O)c(C)c1O- InChIKey
UUQHKWMIDYRWHH-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Overview
Methyl beta-orcinolcarboxylate is a 4-hydroxybenzoate ester.
Names & identifiers
- Preferred name
- Atraric Acid
- IUPAC
- methyl 2,4-dihydroxy-3,6-dimethylbenzoate
- English name
- Methyl 2,4-dihydroxy-3,6-dimethylbenzoate
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
4707-47-5Methyl 2,4-dihydroxy-3,6-dimethylbenzoateAtraric acidMethyl 3-methylorsellinateEvernylMethyl beta-orcinolcarboxylateBenzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl esterDTXSID9041653EVERNIATE12YH9T04QEDTXCID7021653LRG-201
Show more names
MOUSSE DE METRAMethyl β-orcinolcarboxylateVERAMOSS SPSveramoss (IFF)
beta-Resorcylic acid, 3,6-dimethyl-, methyl esterRefChem:815585225-193-0VeramossMethyl atrarateMethyl atratatemethyl2,4-dihydroxy-3,6-dimethylbenzoateMethyl 3,6-dimethylresorcylate
Database identifiers
- CAS
4707-47-5- PubChem CID
- 78435
- DTXSID
DTXSID9041653- ChEMBL
CHEMBL508287- ChEBI
CHEBI:144127- UNII
- 12YH9T04QE
- EC Number
- 225-193-0
- Nikkaji
- J38.919F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 216
Experimental & physicochemical properties
Fragrances
Fragrance Ingredient (Methyl atrarate) -> IFRA transparency List
Fragrance
Flavoring AgentsEU Flavoring substances
Physical DescriptionLiquid; Other Solid; CBI
Physicochemical properties
- Melting point
- 141 · 141-146 °C (lit.)
- Boiling point
- 360.7 · 360.7±22.0 °C(Predicted)
- Density
- 1.251 · 1.251±0.06 g/cm3(Predicted)
- vapor pressure
- 0.002 Pa · 0.002Pa at 24℃
- FLAVIS Number
- 9.623 · 09.623 | Methyl 2,4-dihydroxy-3,6-dimethylbenzoate
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 8.63 · 8.63±0.28(Predicted)
- color
- White to off-white
- Odor
- 10 % · at 10.00 % in dipropylene glycol. mossy oakmoss woody phenolic earthy
- Odor Type
- mossy
- Water Solubility
- 18 mg/L · 18mg/L at 24℃
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
- InChIKey
- UUQHKWMIDYRWHH-UHFFFAOYSA-N
- SMILES
- O(C)C(=O)c1c(c(c(cc1C)O)C)O
- LogP
- 2.6 at · 2.6 at 25℃
- CAS DataBase Reference
- 4707 · 4707-47-5(CAS DataBase Reference)
- FDA UNII
- 12 YH9T04QE · 12YH9T04QE
- EPA Substance Registry System
- 2 · Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester (4707-47-5)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 2 · 2
- TSCA
- TSCA listed
- HS Code
- 2918 · 2918 29 00
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 90.1% (1537 of 1706) of all reports.
Not Classified
Aggregated GHS information provided per 1706 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Methyl 2,4-dihydroxy-3,6-dimethylbenzoate (EC: 225-193-0)
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 2918 29 00
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 23 consumer products that contain Methyl 2,4-dihydroxy-3,6-dimethylbenzoate in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester: ACTIVE
Applications
UsesMethyl atratate is used in biological study as role of androgens in inducing distinct response of epithelial-mesenchymal transition factors in human prostate cancer cells.
Preparation methods
PreparationMethyl 3,6-dimethylresorcylate is prepared by aromatization of corresponding hydroxycyclohexenones, for example, by dehydrogenation with a suitable Nhaloimide.The intermediate hydroxycyclohexenone can be obtained either by reaction of dimethylmalonate with 4-hexen-3-one and 5-chloro-3-hexanone or by reaction of methyl propionylacetate with alkyl crotonate.Another route starts from the corresponding dimethyl-1,3-dihydroxybenzene, which is carboxylated, and the resulting dihydroxymethylbenzoic acid is esterified.
Upstream & downstream products
Downstream products
Suppliers100 total
湖北博杰生物科技有限公司0713-2060728 15629612610 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Syntechem Co.,Ltd[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
蔚源生物科技（平顶山）有限公司13703782753 18738962810 · [email protected]
广州科瑞生物技术有限公司20-66003216 18666003216 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
杭州贵驰科技有限公司(+86 571) 2818 0696
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
吉水县益康天然香料油提炼厂0796-8128936 19070600085 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
黄石昊德医药科技有限公司0714-0714-6352055 15897769779 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
ALB Technology Limited702-983-3769 · [email protected]
江苏明化合晟生物科技有限公司0519-85170101 · [email protected]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
杭州鼎燕化工有限公司0571-87157530-8003 18049756717 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
上海珈得尔化学技术有限公司13564435016 13564435016 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
南京择优新材料科技有限公司173-40521416 17340521416 · [email protected]
上海炎泽化工有限公司15345144255 19901447308 · [email protected]
江西伯业医药科技有限公司027-18971341812/18971341812 18971341812 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海嘉化和融生物科技有限公司18916155073 · [email protected]
武汉克米克生物医药技术有限公司027-13163388153 13163388153 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
成都华纯科技有限公司400-1166-196 15982826727 · [email protected]
上海澄绍生物科技有限公司021-61847300 13341622919 · [email protected]
Additional notes
DefinitionChEBI: Methyl beta-orcinolcarboxylate is a 4-hydroxybenzoate ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…