Basic information
- CAS
3209-13-0- Standard SMILES
COc1cc(C)cc(O)c1- InChIKey
NOTCZLKDULMKBR-UHFFFAOYSA-N- Molecular formula
- C8H10O2
- Average molar mass
- 138.16 g/mol
- Monoisotopic mass
- 138.06807956
Overview
3-Methoxy-5-methylphenol is a member of phenols and a member of methoxybenzenes.
Names & identifiers
- Preferred name
- 3-Methoxy-5-Methylphenol
- IUPAC
- 3-methoxy-5-methylphenol
- English name
- 3-METHOXY-5-METHYLPHENOL
- Molecular formula
- C8H10O2
- Molecular weight
- 138.16
Names & synonyms
3-Methoxy-5-methylphenol3-Hydroxy-5-methoxytolueneOrcinol monomethyl etherPhenol, 3-methoxy-5-methyl-O-MethylorcinolOrsin Monomethyl EtherDTXSID1047443UNII-UYA9W3L847UYA9W3L8473-methyl-5-methoxyphenolEINECS 221-716-13-methoxy-5-hydroxytoluene
Show more names
ORCINYL TERoakmoss phenol0-methylorcinol5-METHOXY-M-CRESOLMethoxymethylphenolTIMTEC-BB SBB0086183-methoxy-5-methyl-pheno
M-CRESOL, 5-METHOXY-DTXCID9027443NOTCZLKDULMKBR-UHFFFAOYSA-RefChem:94605221-716-1InChI=1/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3NOTCZLKDULMKBR-UHFFFAOYSA-N3209-13-0
Database identifiers
- CAS
3209-13-0- PubChem CID
- 76674
- DTXSID
DTXSID1047443- ChEMBL
CHEMBL3187650- ChEBI
CHEBI:167432- UNII
- UYA9W3L847
- EC Number
- 221-716-1
- Nikkaji
- J208.735I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-Methoxy-5-cresol) -> IFRA transparency List
Collision Cross Section130.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1047443]
Physicochemical properties
- Melting point
- 59 · 59-63 °C (lit.)
- Boiling point
- 259 °C · 259 °C(Press: 755 Torr)
- Density
- 1.1106 g/cm3 · 1.1106 g/cm3(Temp: 15 °C)
- storage temp.
- RT, stored under nitrogen
- solubility
- Very slightly soluble in water, soluble in alcohol and oils
- pka
- 9.7 · 9.70±0.10(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- Specific Gravity
- 1.11 · 1.11
- Odor
- 10 % · at 10.00 % in dipropylene glycol. oakmoss fruity iodine woody hay
- Odor Type
- mossy
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3
- InChIKey
- NOTCZLKDULMKBR-UHFFFAOYSA-N
- SMILES
- C1(O)=CC(C)=CC(OC)=C1
- LogP
- 2.385 · 2.385 (est)
- CAS DataBase Reference
- 3209 · 3209-13-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 W3L847 · UYA9W3L847
- EPA Substance Registry System
- 3 · Phenol, 3-methoxy-5-methyl- (3209-13-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39-37/39-37
- WGK Germany
- 2 · 2
- TSCA
- TSCA listed
- HS Code
- 29095090 · 29095090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (96.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1452 reports by companies from 7 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Phenol, 3-methoxy-5-methyl-
Phenol, 3-methoxy-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Phenol, 3-methoxy-5-methyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (96.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29095090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39-37/39-37
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationPhenol, 3-methoxy-5-methyl-: ACTIVE
Applications
Uses3-Methoxy-5-methylphenol (cas# 3209-13-0) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Suppliers82 total
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Additional notes
DefinitionChEBI: 3-Methoxy-5-methylphenol is a member of phenols and a member of methoxybenzenes.
Related reactions
15 records
Compound notes
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