Basic information
- CAS
25354-97-6- Standard SMILES
CCCCCCCCC(CCCCCC)C(=O)O- InChIKey
JMOLZNNXZPAGBH-UHFFFAOYSA-N- Molecular formula
- C16H32O2
- Average molar mass
- 256.42 g/mol
- Monoisotopic mass
- 256.24023026
Overview
Hexyldecanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 2-Hexyldecanoic acid
- IUPAC
- 2-hexyldecanoic acid
- English name
- 2-Hexyldecanoic Acid
- Molecular formula
- C16H32O2
- Molecular weight
- 256.42
Names & synonyms
2-Hexyldecanoic acid25354-97-6hexyldecanoic acidDECANOIC ACID, 2-HEXYL-Isocarb 1649M19XFI8BDTXSID7044893ISOCARB 16 ACIDJARIC I-162-H-DADTXCID5024893RefChem:909859
Show more names
ISOPALMITIC ACIDJARICTM I-16ISOPALMIC ACID2-HexyldecansureHexyldecanoicacidc16guerbetfattyacid2-hexyl-decanoicaci
246-885-92-Hexyldecansaeure7-Pentadecanecarboxylic acidPentadecane-7-carboxylic Acid2-hexyl-decanoic acid2-n-hexyldecanoic acid2-Hexyldecansaeure [German]EINECS 246-885-9
Database identifiers
- CAS
25354-97-6- PubChem CID
- 32912
- DTXSID
DTXSID7044893- ChEMBL
CHEMBL3182660- ChEBI
CHEBI:135056- UNII
- 49M19XFI8B
- EC Number
- 246-885-9
- Nikkaji
- J47.573D
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 13
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
CosmeticsCleansing; Surfactant; Emulsifying
SpringerMaterials PropertiesDensity
Collision Cross Section176.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7044893]
Physicochemical properties
- Melting point
- 10 °C · 10°C
- Boiling point
- 165 · 165-168°C 2mm
- Density
- 0 · 0,88 g/cm3
- vapor pressure
- 0 Pa · 0Pa at 20℃
- refractive index
- 1.446 · 1.4460
- Flash point
- 174 °C · 174°C
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to lump to clear liquid
- pka
- 4.9 · 4.90±0.40(Predicted)
- color
- White or Colorless to Light yellow to Light orange
- Water Solubility
- 70.83 μg/L · 70.83μg/L at 20℃
- Merck
- 14 · 14,4709
- BRN
- 1777217 · 1777217
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents.
- Cosmetics Ingredients Functions
- SURFACTANT - CLEANSINGSURFACTANT - EMULSIFYINGCLEANSING
- InChI
- 1S/C16H32O2/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)
- InChIKey
- JMOLZNNXZPAGBH-UHFFFAOYSA-N
- SMILES
- CCCCCCCCC(CCCCCC)C(O)=O
- LogP
- 6.21 at · 6.21 at 25℃
- CAS DataBase Reference
- 25354 · 25354-97-6(CAS DataBase Reference)
- FDA UNII
- 49 M19XFI8B · 49M19XFI8B
- EPA Substance Registry System
- 2 · Decanoic acid, 2-hexyl- (25354-97-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 315 · H315-H317-H410
- Precautionary statements
- 261 · P261-P264-P272-P273-P280-P302+P352
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 24 · 24/25-36-26
- WGK Germany
- 1 · 1
- RTECS
- 9750000 · HD9750000
- TSCA
- TSCA listed
- HS Code
- 29159000 · 29159000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 2Skin Irrit. 2Skin Sens. 1B
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
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 498 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: 2-hexyldecanoic acid (EC: 246-885-9)
Decanoic acid, 2-hexyl-: 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- HD9750000
- hs_code
- 29159000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi
- safety_code
- 24/25-36-26
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H317-H410
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 2Skin Irrit. 2Skin Sens. 1B
- Precautionary statements
- P261-P264-P272-P273-P280-P302+P352
Chemistry & industry
Uses & manufacturing
Use ClassificationCosmetics -> Cleansing; Surfactant; Emulsifying
General Manufacturing InformationDecanoic acid, 2-hexyl-: ACTIVE
Applications
Uses2-Hexyldecanoic Acid is used in preparation of cationic lipid; pharmaceutical compound and treatment agent containing lipid and siRNA for suppressing expression of hepatitis B virus gene.
Uses2-Hexyldecanoic acid may be used as amidating agent for the suppression of side-chain crystallization during the synthesis of amphiphilic macromolecules. It may be employed as a surrogate carboxylic acid in a study.
General Description2-Hexyldecanoic acid is a carboxylic acid having branched carbon chains.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
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上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
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TCI Europe320-37350700 · [email protected]
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Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
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湖北源梦生物科技有限公司027-68897569 18120462897 · [email protected]
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上海源叶生物科技有限公司13636370518 · [email protected]
武汉市承天精细化工有限公司18164098996 · [email protected]
Additional notes
DefinitionChEBI: Hexyldecanoic acid is a medium-chain fatty acid.
Related reactions
6 records
Compound notes
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