Isotridecanoic acid

HCID 33002CAS 25448-24-2
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)CCCCCCCCCC(=O)O
InChIKey
SIOLDWZBFABPJU-UHFFFAOYSA-N
Molecular formula
C13H26O2
Average molar mass
214.34 g/mol
Monoisotopic mass
214.19328007

Overview

Isotridecanoic acid is a branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isotridecanoate.

Names & identifiers

Preferred name
Isotridecanoic acid
IUPAC
11-methyldodecanoic acid
English name
11-METHYLDODECANOIC ACID
Molecular formula
C13H26O2
Molecular weight
214.34

Names & synonyms

Isotridecanoic acid11-Methyldodecanoic acid11-methyllauric acid25448-24-2EINECS 246-997-8C13:0 isoiso-C13:013:0 isoDTXSID1067099CHEBI:77359i13:0RefChem:792380
Show more names
Dodecanoic acid, 11-methyl-11-Methyldodecanoic acid, Isotridecanoic acid
DTXCID1037305246-997-8633-481-65681-98-111-METHYLDODECANOICACID11-methyl-dodecanoic acid11-?Methyldodecanoic AcidIsoundecylic acid

Database identifiers

CAS
25448-24-2、5681-98-1
PubChem CID
33002
DTXSID
DTXSID1067099
ChEBI
CHEBI:77359
UNII
5YSZ6ZYK4L
EC Number
246-997-8、633-481-6
Nikkaji
J426.796F

Properties

Computed structural properties

XLogP
4.5
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
10
Heavy atoms
15

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Collision Cross Section153.22 Ų [M-H]- [CCS Type: TIMS; Method: single field calibrated]

Physicochemical properties

Melting point
40.5 · 40.5-41 °C
Boiling point
174 °C · 174 °C(Press: 11 Torr)
Density
0.9 · 0.900±0.06 g/cm3(Predicted)
storage temp.
20 °C · −20°C
pka
4.78 · 4.78±0.10(Predicted)
CAS DataBase Reference
5681 · 5681-98-1

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Hazard information

Regulatory Information · 2 items

Chemical: Isotridecanoic acid

Isotridecanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Isotridecanoic acid: Human health tier I assessment
Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Skin Irrit. 2 (100%)

Safety data

wgk
3
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
safety_code
26-36

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationIsotridecanoic acid: INACTIVE

Applications

Uses11-Methyllauric acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research.

Suppliers20 total

宜昌众意泰贸易有限公司0717-6449896 13886658719 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
Dalian Ruiying Technology Co., Ltd.+86-0411-86907150 +86-15940963210 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
Additional notes · 1 item

DefinitionChEBI: Isotridecanoic acid is a branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isotridecanoate.

Related reactions

4 records
New reaction record

Linked notes

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