己二酸二辛酯 (DOA)

Description

DIOCTYL ADIPATE is identified by CAS 123-79-5, molecular formula C22H42O4 and molecular weight 370.31 g/mol. UNII 2BD76YG9SI; ChEBI 168986; InChIKey NEHDRDVHPTWWFG-UHFFFAOYSA-N. Boiling Point: 396.00 to 398.00 °C. @ 760.00 mm Hg; Boiling Point: 396-398 °C; Melting Point: 7.49 °C (280.65 K).

Identification

CAS Registry Number	123-79-5
PubChem CID	31271
Molecular formula	C22H42O4
Molecular weight	370.31 g/mol
IUPAC name	dioctyl hexanedioate
InChIKey	NEHDRDVHPTWWFG-UHFFFAOYSA-N
UNII (FDA)	2BD76YG9SI
ChEBI ID	CHEBI:168986
FEMA number	4476
JECFA number	1968

Computed Descriptors

Molecular Weight	370.6
XLogP3	7.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	21
Exact Mass	370.30830982
Monoisotopic Mass	370.30830982
Topological Polar Surface Area	52.6
Heavy Atom Count	26
Formal Charge	0

Physical & Chemical Properties

Boiling Point	396.00 to 398.00 °C. @ 760.00 mm Hg
Boiling Point	396-398 °C
Melting Point	7.49 °C (280.65 K)
Melting Point	9.5 - 9.8 °C
Solubility	In water, 0.78 mg/l @ 22 °C
Solubility	0.78 mg/L @ 22 °C (exp)
Density	1.2145X10+8 kmol/cu m @ 7.49 °C (280.65 K)
Density	0.924-0.930 (20 °C)
Vapor Pressure	0.00000085 [mmHg]
Vapor Pressure	8.50X10-7 mm Hg @ 20 °C

Physical description & handling notes

• Liquid
• Colorless or very pale amber liquid; [HSDB]
• Clear colourless liquid; Slight fatty aroma
• COLORLESS OR VERY PALE AMBER LIQUID
• Clear liquid
• SLIGHT, AROMATIC SMELL

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FDA Inventory of Food Contact Substances Listed in 21 CFR: FCS Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Dairy
GHS notification summary	75.8% (135 / 178)

GHS Hazard Classification

GHS notification summary	75.8% (135 / 178)
Reported hazard statements	H315 (24.2%), H319 (24.2%)

Documented Uses

• Used as a low-temperature plasticizer for synthetic rubbers, nitrocellulose, and ethyl cellulose; [HSDB]
• PRIMARY TYPE OF PLASTICIZER FOR USE WITH RESINS @ LOW TEMP. ... PLASTICIZER FOR SYNTHETIC RUBBERS, NITROCELLULOSE, & ETHYL CELLULOSE.
• It is used as a plasticizer for synthetic rubbers, nitro cellulose and ethyl cellulose.
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Not Known or Reasonably Ascertainable

Synonyms

Dioctyl adipate; 123-79-5; Dioctyl hexanedioate; Di-n-octyl adipate; Hexanedioic acid, dioctyl ester; Dicaprylyl adipate; Adipic acid, dioctyl ester; 1,6-dioctyl hexanedioate; 2BD76YG9SI; NSC-16201; DTXSID2021606; FEMA NO. 4476; DEHA compound; RefChem:920377; di-2-ethyl-hexyl adipate; DTXCID701606

Frequently Asked Questions

What are the CAS number and molecular formula of DIOCTYL ADIPATE?

CAS 123-79-5; molecular formula C22H42O4; molecular weight 370.31 g/mol.

What other names is DIOCTYL ADIPATE known by?

Dioctyl adipate, 123-79-5, Dioctyl hexanedioate, Di-n-octyl adipate, Hexanedioic acid, dioctyl ester, Dicaprylyl adipate.

What is the regulatory status of DIOCTYL ADIPATE?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; FDA Inventory of Food Contact Substances Listed in 21 CFR: FCS.

Is DIOCTYL ADIPATE classified as hazardous?

75.8% of GHS notifications report no hazard classification (135 of 178).

What are the key physical properties of DIOCTYL ADIPATE?

Boiling Point: 396.00 to 398.00 °C. @ 760.00 mm Hg; Boiling Point: 396-398 °C; Melting Point: 7.49 °C (280.65 K); Melting Point: 9.5 - 9.8 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.