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Basic information
- CAS
527-54-8- Standard SMILES
Cc1cc(O)cc(C)c1C- InChIKey
FDQQNNZKEJIHMS-UHFFFAOYSA-N- Molecular formula
- C9H12O
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.088815
Overview
3,4,5-trimethylphenol is a phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5. It derives from a hydride of a 1,2,3-trimethylbenzene.
Names & identifiers
- Preferred name
- 3,4,5-Trimethylphenol
- IUPAC
- 3,4,5-trimethylphenol
- English name
- 3,4,5-Trimethylphenol
- Molecular formula
- C9H12O
- Molecular weight
- 136.19
Names & synonyms
3,4,5-TRIMETHYLPHENOL527-54-8Phenol, 3,4,5-trimethyl-3,4,5-Hemimellitenol1-Hydroxy-3,4,5-trimethylbenzene5-Hydroxy-1,2,3-trimethylbenzeneUNII-8S1I71213XEINECS 208-418-7NSC 65648NSC-656488S1I71213XDTXSID2060175
Show more names
3,4,5-trimethyl-phenoC17883800 3,4,5-Trimethylphenol3,4,5-Trimethylphenol in Methanol3,4,5-TRIMETHYLPHENOL PESTANAL
CHEBI:38896RefChem:90947DTXCID7041257208-418-7FDQQNNZKEJIHMS-UHFFFAOYSA-NInChI=1/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3HMFCD00002305SYM-Hemellitenol
Database identifiers
- CAS
527-54-8- PubChem CID
- 10696
- DTXSID
DTXSID2060175- ChEBI
CHEBI:38896- UNII
- 8S1I71213X
- EC Number
- 208-418-7
- Nikkaji
- J101.200B
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 99.3
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 94 · 94-98 °C
- Boiling point
- 251.8 °C · 251.8°C
- Density
- 0.9809 · 0.9809 (estimate)
- refractive index
- 1.5084 · 1.5084 (estimate)
- pka
- 1 · pK1:10.25 (25°C)
- BRN
- 1907246 · 1907246
- Henry's Law Constant
- 3.4 · 3.4×101 mol/(m3Pa) at 25℃, Mackay et al. (2006)
- InChI
- 1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3
- InChIKey
- FDQQNNZKEJIHMS-UHFFFAOYSA-N
- SMILES
- Cc1cc(O)cc(C)c1C
- LogP
- 2.911 · 2.911 (est)
- FDA UNII
- 8 S1I71213X · 8S1I71213X
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
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2430 8/PG 3
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 3,4,5-trimethyl-: INACTIVE
Applications
UsesPhotochemical properties of 3,4,5-trimethylphenol in β-cyclodextrin complexes were studied.
General DescriptionPhotochemical properties of 3,4,5-trimethylphenol in β-cyclodextrin complexes were studied.
Suppliers34 total
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
TargetMol 中国（陶术生物）
Related reactions
10 records
Compound notes
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