Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester

HCID 100986
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
42131-25-9
Standard SMILES
CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChIKey
UIVPNOBLHXUKDX-UHFFFAOYSA-N
Molecular formula
C18H36O2
Average molar mass
284.5 g/mol
Monoisotopic mass
284.27153039

Names & identifiers

Preferred name
Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester
IUPAC
3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate
English name
3 5 5-Trimethylhexyl 3 5 5-trimethyl-
Molecular formula
C18H36O2
Molecular weight
284.48

Names & synonyms

3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate59219-71-5Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl esterDTXSID80866747RefChem:1086612DTXCID30815003261-665-2Tegosoft IniDermol 99Hatcol 5131S4V5BS6GCXIsononanoic acid, isononyl ester
Show more names
isononylisononanoate3,5,5-Trimethylhexyl 3,5,5-trimethylcaproatFluka 3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoateHexanoicacid,3,5,5-trimethyl-,3,5,5-trimethylhexylester3,5,5-Trimethylhexanoic acid 3,5,5-trimethylhexyl ester
3,5,5-Trimethylhexyl-3,5,5-trimethylhexanoate3 5 5-TRIMETHYLHEXYL 3 5 5-TRIMETHYL-EINECS 261-665-2UNII-S4V5BS6GCXSALACOS 99LANOL 99SCHEMBL5792403,5,5-Trimethyl-1-hexyl 3,5,5-trimethylhexanoate

Database identifiers

CAS
42131-25-9、59219-71-5
PubChem CID
100986
DTXSID
DTXSID80866747
UNII
S4V5BS6GCX
EC Number
261-665-2
Nikkaji
J308.648H

Properties

Computed structural properties

XLogP
6.5
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
10
Heavy atoms
20

Experimental & physicochemical properties

Physical DescriptionLiquid

Physicochemical properties

Boiling point
286.4 · 286.4±8.0 °C(Predicted)
Density
0.856 g/mL · 0.856 g/mL at 20 °C(lit.)
vapor pressure
0.019 Pa · 0.019Pa at 20℃
refractive index
20 · n20/D 1.437
Cosmetics Ingredients Functions
SKIN CONDITIONING - EMOLLIENTSKIN CONDITIONINGANTISTATIC
Cosmetic Ingredient Review (CIR)
3 · 3 5 5-TRIMETHYLHEXYL 3 5 5-TRIMETHYL- (59219-71-5)

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (243 of 243) of all reports.

Not Classified

Aggregated GHS information provided per 243 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 4 items

Chemical: Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester

Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 09-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16846

3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

Safety data

wgk
3
tsca
TSCA listed
REACH Registrations
Active

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 75,000 - <500,000 lb
Consumer UsesLubricating agent
Industry UsesLubricating agent
Household ProductsInformation on 3 consumer products that contain Isononyl isononoate in the following categories is provided:
General Manufacturing Information · 2 items

Other (requires additional information)

Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester: ACTIVE

Applications · 1 item

Uses3,5,5-Trimethylhexanoic acid-3,5,5-trimethylhexyl ester is a low-viscosity oil ester with special oily effects. It can form a hydrophobic film on the skin surface, preventing natural moisture evaporation, leaving the skin smooth and soft, with a fresh, non-greasy feel, making it an excellent emollient. It has extremely high solubility in silicone oil and is also soluble in colloidal silicone oil, thus solving the problem of silicone oil precipitation at low temperatures, and is very stable in formulations containing silicone oil. Furthermore, it has good dispersibility for colored materials. It has a wide range of applications and is in high demand.

Suppliers36 total

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
湖北兴琰新材料科技有限公司13129948835 · [email protected]
湖北长耀生物科技有限公司17683887209 17683887209 · [email protected]
吉良化学21-62165282 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

Loading…