1-Cyclohexylethyl butyrate

HCID 94608
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Substructure searchFind similar structures

Basic information

CAS
63449-88-7
Standard SMILES
CCCC(=O)OC(C)C1CCCCC1
InChIKey
FTMSYMOBBRINAR-UHFFFAOYSA-N
Molecular formula
C12H22O2
Average molar mass
198.3 g/mol
Monoisotopic mass
198.16197994

Names & identifiers

Preferred name
1-Cyclohexylethyl butyrate
IUPAC
1-cyclohexylethyl butanoate
English name
1-cyclohexylethyl butyrate
Molecular formula
C12H22O2
Molecular weight
198.3

Names & synonyms

1-Cyclohexylethyl butyrateButanoic acid, 1-cyclohexylethyl esterUNII-U39MM4M3FMU39MM4M3FMEINECS 264-158-4DTXSID20523161-CYCLOHEXYLETHYL N-BUTYRATEcyclohexylethyl butyrateRefChem:75501DTXCID9030888CYCLOHEXYLETHYL BUTYRATE [INCI]264-158-4
Show more names
CP806241-CYCLOHEXYLETHYLBUTANOATE1-cyclohexylethylbutyric acidesterButyric acid 1-cyclohexylethyl ester
63449-88-71-cyclohexylethyl butanoate1-cyclohexylethan-1-yl butyrateVEILEX #1SCHEMBL9411541alpha-Ethyl-1,4beta-dimethylcyclohexaneDB-312410DB-322834

Database identifiers

CAS
63449-88-7
PubChem CID
94608
DTXSID
DTXSID2052316
UNII
U39MM4M3FM
EC Number
264-158-4
Nikkaji
J160.112A

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
14

Experimental & physicochemical properties

FragrancesFragrance Ingredient (1-Cyclohexylethyl butyrate) -> IFRA transparency List

Physicochemical properties

Boiling point
246.5 ℃[at · 246.5℃[at 101 325 Pa]
Density
0.928 · 0.928[at 20℃]
vapor pressure
6.5 Pa · 6.5Pa at 24℃
Water Solubility
23.8 mg/L · 23.8mg/L at 24℃
Cosmetics Ingredients Functions
FRAGRANCE
LogP
5.2 at · 5.2 at 20℃

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (94.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 236 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: Butanoic acid, 1-cyclohexylethyl ester

Status: Active Update: 19-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19640

Hazard Classes and CategoriesSkin Irrit. 2 (94.9%)

Safety data

tsca
TSCA listed
Symbol(GHS)
GHS09
Hazard statements
H411
REACH Registrations
Active

Chemistry & industry

Uses & manufacturing

Use ClassificationFragrance Ingredients
General Manufacturing InformationButanoic acid, 1-cyclohexylethyl ester: ACTIVE

Suppliers11 total

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
JINING XINHE CHEMICAL CO., LTD+8615318402391 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611

Related reactions

1 records
New reaction record

Compound notes

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