compound introduction
2-甲基-1-苯基-2-丙醇是烷基苯。
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2-methyl-1-phenylpropan-2-ol
Dangerous GoodsCAS number：100-86-7 molecular formula：C10H14O
overview
Specs
| Chinese alias | 二甲基苄基甲醇,二甲基苄基原醇 | ||
| English alias | 2-Methyl-3-phenyl-2-propanol | Benzylpropyl alcohol | Benzeneethanol, alpha,alpha-dimethyl- | Dimethylbenzylcarbinol | MFCD00004465 | Alphaalpha-dimethyl-Phenethyl alcohol | F0001-0030 | InChI=1/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3 | 1,1- | ||
| CAS number | 100-86-7 | molecular formula | C10H14O |
| molecular weight | 150.22 | Exact mass | ≥97% |
| PSA | 20.2 | logp | 2.2 |
numbering system
| CAS | 100-86-7 |
| UNII | N95NCI59MI |
| RXCUI | 2289010 |
| HMDB ID | HMDB0031570 |
| ChEBI ID | 195903 |
| Wikidata | Q27284729 |
| ChEMBL ID | CHEMBL3183743 |
| NSC Number | NSC Number: NSC5236 |
| FEMA Number | 2393 |
| PubChem CID | 7531 |
| JECFA Number | 1653 |
| Nikkaji Number | J9.769A |
| DSSTox Substance ID | DTXSID1047601 |
| Metabolomics Workbench ID | 44961 |
| European Community (EC) Number | 202-896-0 |
| PubChem Reference Collection SID | 505405979 |
| MEP ID | _25Q1B3AR2 |
physicochemical properties
| XLogP3 | 2.2 |
| Density | 0.972-0.977 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| Complexity | 112 |
| Exact Mass | 150.104465066 |
| Fragrances | Fragrance Ingredient (alpha,alpha-Dimethylphenethyl alcohol) -> IFRA transparency List |
| Solubility | Soluble (in ethanol) |
| Formal Charge | 0 |
| Melting Point | 24 °C |
| Food Additives | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Flavoring Agents | EU Flavoring substances |
| Heavy Atom Count | 11 |
| Molecular Weight | 150.22 |
| Refractive Index | 1.514-1.517 (as supercooled liquid) |
| Monoisotopic Mass | 150.104465066 |
| Isotope Atom Count | 0 |
| Physical Description | Colourless to pale yellow viscous liquid or white crystalline solid; Warm, herbaceous, floral aroma |
| Rotatable Bond Count | 2 |
| Kovats Retention Index | Standard polar: 1781 |
| Hydrogen Bond Donor Count | 1 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Topological Polar Surface Area | 20.2 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Adverse Effects：
Neurotoxin - Acute solvent syndrome
Hazards Summary：
Causes somnolence, coma, and gastritis in oral lethal-dose studies of rodents; [RTECS] Safe when used as a flavoring agent in food; [EC: EFSA] May cause irritation; Harmful by ingestion; [Alfa Aesar MSDS] See alpha-Methylbenzyl alcohol and Phenylethyl alcohol.
Regulatory Information：
New Zealand EPA Inventory of Chemical Status: 2-Methyl-1-phenyl-2-propanol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories：
Acute toxicity (Oral) - Category 4
Production methods and uses
purpose
Uses：
Sources/Uses: Used as a flavoring agent; [FDA]
Household Products：
Household & Commercial/Institutional Products: • Commercial / Institutional
Use Classification：
Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 1 shareMSDS
100-86-7 | 2-Methyl-1-phenyl-2-propanol.pdf
