Dimethyl phenylbutanol

HCID 99870
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Basic information

CAS
2035-93-0
Standard SMILES
CC(O)CC(C)(C)c1ccccc1
InChIKey
NCYQVRNLBAYSLE-UHFFFAOYSA-N
Molecular formula
C12H18O
Average molar mass
178.27 g/mol
Monoisotopic mass
178.1357652

Names & identifiers

Preferred name
Dimethyl phenylbutanol
IUPAC
4-methyl-4-phenylpentan-2-ol
English name
4-methyl-4-phenylpentan-2-ol
Molecular formula
C12H18O
Molecular weight
178.27

Names & synonyms

4-Methyl-4-phenylpentan-2-ol2035-93-0dimethyl phenylbutanol4-Methyl-4-phenyl-2-pentanol4-Phenyl-4,4-dimethyl-2-butanolBenzenepropanol, alpha,gamma,gamma-trimethyl-EINECS 218-002-7M44D8GBX7ANSC 245167Benzenepropanol, .alpha.,.gamma.,.gamma.-trimethyl-NSC-245167SYMDEO MPP 161744
Show more names
4-Phenyl-4-methyl-2-pentanolBenzenepropanol, a,g,g-trimethyl-α,γ,γ-Trimethylbenzene-1-propanolBenzenepropanol, α,γ,γ-trimethyl-
DTXSID208837112-PENTANOL, 4-METHYL-4-PHENYL-RefChem:588303DTXCID201023209DIMETHYL PHENYLBUTANOL [INCI](+-)-4-METHYL-4-PHENYL-2-PENTANOL4-METHYL-4-PHENYL-2-PENTANOL, (+-)-UNII-M44D8GBX7A

Database identifiers

CAS
2035-93-0
PubChem CID
99870
DTXSID
DTXSID20883711
ChEMBL
CHEMBL5591769
UNII
M44D8GBX7A
EC Number
218-002-7
Nikkaji
J298.654J

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
3
Heavy atoms
13

Experimental & physicochemical properties

FragrancesFragrance Ingredient (Benzenepropanol, alpha, gamma, gamma-trimethyl-) -> IFRA transparency List

Physicochemical properties

Boiling point
132 · 132-133 °C(Press: 17 Torr)
Density
0.96 g/cm3 · 0.960 g/cm3(Temp: 25 °C)
vapor pressure
7.4 Pa · 7.4Pa at 20℃
storage temp.
-20 °C · -20°C Freezer
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Oil

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzenepropanol, .alpha.,.gamma.,.gamma.-trimethyl-

Status: Active Update: 10-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17671

Hazard Classes and CategoriesAcute Tox. 4 (97.4%)

Safety data

tsca
TSCA listed
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H319-H412
REACH Registrations
Active
Precautionary statements
P273-P501-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Uses & manufacturing

Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzenepropanol, .alpha.,.gamma.,.gamma.-trimethyl-: ACTIVE

Applications

UsesDimethyl Phenylbutanol is used in preparation of 4-Aryl-4-methyl-2-pentanols as antimicrobials for cosmetics, drugs, and preservatives.

Suppliers11 total

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
成都麦卡希化工有限公司028-85632863 18108198598 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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