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

HCID 100993
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
42131-27-1
Standard SMILES
CC(C)CCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChIKey
WAYINTBTZWQNSN-UHFFFAOYSA-N
Molecular formula
C22H44O2
Average molar mass
340.6 g/mol
Monoisotopic mass
340.33413064

Names & identifiers

Preferred name
Hexanoic acid, 3,5,5-trimethyl-, isotridecyl ester
IUPAC
11-methyldodecyl 3,5,5-trimethylhexanoate
English name
isotridecyl 3,5,5-trimethylhexanoate
Molecular formula
C22H44O2
Molecular weight
340.58356

Names & synonyms

59231-37-7Isotridecyl 3,5,5-trimethylhexanoateWickenol 153EINECS 261-675-7Hexanoic acid, 3,5,5-trimethyl-, isotridecyl esterDTXSID70866751Isomeric tetramethyl-1-nonyl 3,5,5-trimethyl hexanoateRefChem:787366DTXCID70815007261-675-711-methyldodecyl 3,5,5-trimethylhexanoateSCHEMBL8575386
Show more names
DTXSID00275958DB-308151NS000138023,5,5-trimethylhexanoic acid-isotridecyl esterQ27292590

Database identifiers

CAS
42131-27-1、59231-37-7、60892-53-7
PubChem CID
100993
UNII
WEF51750MT
EC Number
261-675-7
Nikkaji
J3.586.479B

Properties

Computed structural properties

XLogP
8.9
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
16
Heavy atoms
24

Physicochemical properties

Boiling point
161 ℃[at · 161℃[at 101 325 Pa]
Density
0.86 · 0.86[at 20℃]
vapor pressure
0.001 Pa · 0.001Pa at 20℃
Odor
100 % · at 100.00%. bland
Water Solubility
250 ng/L · 250ng/L at 25℃
Cosmetics Ingredients Functions
SKIN CONDITIONING - EMOLLIENTSKIN CONDITIONING

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (24 of 24) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 24 of 24 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 24 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 24 of 24 reports by companies.；There are 0 notifications provided by 0 of 24 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 3 items

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

Status: Active Update: 23-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26650

Hexanoic acid, 3,5,5-trimethyl-, isotridecyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesNot Classified

Regulatory information

Regulatory Information · 3 items

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

Status: Active Update: 23-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26650

Hexanoic acid, 3,5,5-trimethyl-, isotridecyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Safety data

tsca
TSCA listed
REACH Registrations
Active

Chemistry & industry

Uses & manufacturing

Use ClassificationCosmetics -> Emollient; Skin conditioning
General Manufacturing InformationHexanoic acid, 3,5,5-trimethyl-, isotridecyl ester: ACTIVE

Suppliers9 total

北京华美互利生物化工010-56205725 · [email protected]
湖北兴琰新材料科技有限公司13129948835 · [email protected]
武汉贝乐叶生物医药科技有限公司15871353653 18086118076 · [email protected]
湖北楚盛威化工有限公司87891008 18971625309 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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