Basic information
- CAS
92585-24-5- Standard SMILES
CC(CO)CC(C)c1ccccc1- InChIKey
SXGYZCMGVZKIPJ-UHFFFAOYSA-N- Molecular formula
- C12H18O
- Average molar mass
- 178.27 g/mol
- Monoisotopic mass
- 178.13576519
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Methyl-4-phenyl-1-pentanol
- IUPAC
- 2-methyl-4-phenylpentan-1-ol
- English name
- PAMPLEFLEUR
- Molecular formula
- C12H18O
- Molecular weight
- 178.27
Names & synonyms
92585-24-52-Methyl-4-phenylpentanol2-Methyl-4-phenyl-1-pentanolBenzenebutanol, beta,delta-dimethyl-DTXSID1052616RefChem:88152DTXCID5031189402-770-72-methyl-4-phenylpentan-1-olPamplefleurCHEMBL5591759Benzenebutanol, beta, sigma-dimethyl-
Show more names
TRPA1-IN-3grapefruit pentanolbeta,sigma-dimethyl-benzenebutano
Benzenebutanol, .beta.,.delta.-dimethyl-EC 402-770-7SCHEMBL295543orb26461632,4-dimethyl-4-phenyl-butan-1-olAKOS006293985HY-159134NS00005663
Database identifiers
- CAS
92585-24-5- PubChem CID
- 3021997
- DTXSID
DTXSID1052616- ChEMBL
CHEMBL5591759- EC Number
- 402-770-7、801-873-8
- Nikkaji
- J3.308.943K
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2-Methyl-4-phenylpentanol) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 238 ℃[at · 238℃[at 101 325 Pa]
- Density
- 0.961 · 0.961[at 20℃]
- vapor pressure
- 0.303 Pa · 0.303Pa at 25℃
- solubility
- 100000 in · 100000 in mg/100g standard fat at 20 ℃
- Odor
- 100 % · at 100.00 %. vetiver green citrus grapefruit rhubarb floral
- Odor Type
- citrus
- Water Solubility
- 801 mg/L · 801mg/L at 20℃
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.01 at · 3.01 at 25℃
- EPA Substance Registry System
- Benzenebutanol, .beta.,.delta.-dimethyl- (92585-24-5)
- Symbol(GHS)
- 7 · GHS07,GHS09
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: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Warning
H317 (99.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: Benzenebutanol, .beta.,.delta.-dimethyl-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 2-methyl-4-phenylpentanol (EC: 402-770-7)
2-Methyl-4-phenylpentanol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzenebutanol, .beta.,.delta.-dimethyl-: Environment tier I assessment
Hazard Classes and Categories
Skin Sens. 1 (99.6%)
Skin Sens. 1 (100%)
Skin sensitisation - category 1
Skin Sens. 1
Safety data
- tsca
- TSCA listed
- risk_code
- 43-51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi,N
- safety_code
- 24-37-61
Chemistry & industry
Uses & manufacturing
Household ProductsInformation on 1 consumer products that contain Dimethyl benzenebutanol in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzenebutanol, .beta.,.delta.-dimethyl-: ACTIVE
Applications
UsesTRPA1-IN-3 (commound 1) is a TRPA1 inhibitor. TRPA1-IN-3 can be used in skin and respiratory tract related research[1].
Suppliers9 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
BOC Sciences[email protected]
河南威梯希化工科技有限公司0371-53370800 18037197114 · [email protected]
天津丹骏国际贸易有限公司15822601686 · [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]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
2 records
Compound notes
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