Basic information
- CAS
4927-36-0- Standard SMILES
CCC(=O)CC(C)(C)c1ccccc1- InChIKey
VEZKFOIEZCNFBT-UHFFFAOYSA-N- Molecular formula
- C13H18O
- Average molar mass
- 190.28 g/mol
- Monoisotopic mass
- 190.1357652
Names & identifiers
- Preferred name
- 3-Hexanone, 5-methyl-5-phenyl-
- IUPAC
- 5-methyl-5-phenylhexan-3-one
- English name
- 5-methyl-5-phenylhexan-3-one
- Molecular formula
- C13H18O
- Molecular weight
- 190.28
Names & synonyms
5-Methyl-5-phenylhexan-3-one5-Methyl-5-phenyl-3-hexanone3-Hexanone, 5-methyl-5-phenyl-5-Phenyl-5-methylhexan-3-one559W78R3BZEINECS 225-561-0DTXSID5052129RefChem:94029DTXCID70306984927-36-05-methyl-5-phenyl-hexan-3-oneSCHEMBL873147
Show more names
pepper hexanone5-methyl-5-phenyl-3-hexylone
UNII-559W78R3BZ2-methyl-2-phenyl-4-hexanone4-Hexanone, 2-methyl-2-phenylMFCD00778270STK326483AKOS005431564VS-13773DB-283084
Database identifiers
- CAS
4927-36-0- PubChem CID
- 78639
- DTXSID
DTXSID5052129- UNII
- 559W78R3BZ
- EC Number
- 225-561-0
- Nikkaji
- J203.194I
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 187
Experimental & physicochemical properties
FragrancesFragrance Ingredient (5-Methyl-5-phenyl-3-hexanone) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 87 °C · 87 °C(Press: 1 Torr)
- Density
- 0.938 · 0.938±0.06 g/cm3(Predicted)
- vapor pressure
- 1.98 Pa · 1.98Pa at 24℃
- Odor
- 10 % · at 10.00 % in dipropylene glycol. deep peppery woody rose absolute
- Odor Type
- spicy
- Water Solubility
- 95 mg/L · 95mg/L at 24℃
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.5 at · 3.5 at 25℃
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 559 W78R3BZ · 559W78R3BZ
- EPA Substance Registry System
- 3 · 3-Hexanone, 5-methyl-5-phenyl- (4927-36-0)
- Symbol(GHS)
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
Warning
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1555 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 3-Hexanone, 5-methyl-5-phenyl-
Status: Active Update: 12-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19514
3-Hexanone, 5-methyl-5-phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1B (97.4%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H411-H315
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information3-Hexanone, 5-methyl-5-phenyl-: ACTIVE
Suppliers8 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
武汉柔博医药化工有限公司027-027-87827088 18986164924 · [email protected]
湖北东曹化学科技有限公司027-83238443 13343438265 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
Related reactions
1 records
Compound notes
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