Basic information
- CAS
26537-19-9- Standard SMILES
COC(=O)c1ccc(C(C)(C)C)cc1- InChIKey
UPIJOAFHOIWPLT-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Names & identifiers
- Preferred name
- Methyl p-tert-butylbenzoate
- IUPAC
- methyl 4-tert-butylbenzoate
- English name
- Methyl 4-tert-butylbenzoate
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
Methyl 4-tert-butylbenzoate26537-19-9Methyl p-tert-butylbenzoateBenzoic acid, 4-(1,1-dimethylethyl)-, methyl esterMETHYL 4-T-BUTYLBENZOATE8VK4O27JMTBenzoic acid, p-tert-butyl-, methyl esterEINECS 247-768-5NSC-122690AI3-21414DTXSID10885360EC 247-768-5
Show more names
RARECHEM AL BF 0269TIMTEC-BB SBB000305Methyl 4-tert-butylbenzoatbutylbenzoicacidmethylesterMethyl 4-Tert-ButhylbenzoateMethyl4-tert-Butylbenzoate>4-tert-Butylbenzoic acid methyl
NSC 122690P-TERT-BUTYLBENZOIC ACID METHYL ESTERMETHYL 4-(1,1-DIMETHYLETHYL)BENZOATE4-(1,1-DIMETHYLETHYL)BENZOIC ACID METHYL ESTERRefChem:818011DTXCID001024744METHYL 4-T-BUTYLBENZOATE [INCI]Benzoic acid, 4(1,1dimethylethyl), methyl ester
Database identifiers
- CAS
26537-19-9- PubChem CID
- 97433
- DTXSID
DTXSID10885360- UNII
- 8VK4O27JMT
- EC Number
- 247-768-5
- Nikkaji
- J47.347B
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 195
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
Physical Description
Liquid
Clear colorless liquid; [Acros Organics MSDS]
Physicochemical properties
- Boiling point
- 122 · 122-124 °C9 mm Hg(lit.)
- Density
- 0.995 g/mL · 0.995 g/mL at 25 °C(lit.)
- vapor pressure
- 1.36 hPa · 1.36hPa at 20℃
- refractive index
- 20 · n20/D 1.51(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Liquid
- Specific Gravity
- 0.995 · 0.995
- color
- Clear colorless to yellow
- Water Solubility
- 35 mg/L · 35mg/L at 20℃
- Cosmetics Ingredients Functions
- FRAGRANCEPERFUMINGFLAVOURING
- InChI
- 1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3
- InChIKey
- UPIJOAFHOIWPLT-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(cc1)C(C)(C)C
- LogP
- 4.3 at · 4.3 at 25℃
- CAS DataBase Reference
- 26537 · 26537-19-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 VK4O27JMT · 8VK4O27JMT
- NIST Chemistry Reference
- 4 · 4-Tert-butylbenzoic acid methyl ester(26537-19-9)
- EPA Substance Registry System
- 4 · Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester (26537-19-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352+P312-P304+P340+P312
- PPE
- Eyeshields, Gloves
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29163990 · 29163990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (97%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 134 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-(1,1-dimethylethyl)-, 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: Methyl 4-tert-butylbenzoate (EC: 247-768-5)
Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Benzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (99.3%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302+H312+H332
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P280-P301+P312+P330-P302+P352+P312-P304+P340+P312
Chemistry & industry
Uses & manufacturing
U.S. Production2021: 4,409 lb
Industry UsesIntermediate
General Manufacturing Information
Miscellaneous Manufacturing
Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester: ACTIVE
Applications
UsesMethyl 4-tert-butylbenzoate was used in the synthesis of tris(4-tert-butylphenyl)methyl chloride.
General DescriptionMethyl 4-tert-butylbenzoate undergoes Claisen condensation reaction with 4-methoxyacetophenone to give avobenzone, an ingredient of sunscreen products.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
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上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
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孝感深远化工有限公司15527621225; 15527621225 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
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Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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北京环宇世纪化学科技有限公司hysj_bj.com
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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Related reactions
6 records
Compound notes
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