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CAS 6938-94-9 | Isopropyl adipate

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Common NameIsopropyl adipate
CAS Number6938-94-9Molecular Weight230.30
Density1.0±0.1 g/cm3Boiling Point252.6±8.0 °C at 760 mmHg
Molecular FormulaC12H22O4Melting Point-1 °C
MSDS/Flash Point109.8±16.9 °C

Names

NameAdipic Acid Diisopropyl Ester
SynonymMore Synonyms

Isopropyl adipate BiologicalActivity

DescriptionDiisopropyl adipate is an alternative plasticizer and a TRPA1 activator. Diisopropyl adipate activates TRPA1 and enhances FITC-induced contact hypersensitivity (CHS).Diisopropyl adipate also serves as an ingredient in cosmetics and drug formulations topically applied to the skin. Diisopropyl adipate can be used as an excipient, such as emollients, plasticizers. Pharmaceutical excipients, or pharmaceutical auxiliaries, refer to other chemical substances used in the pharmaceutical process other than pharmaceutical ingredients. Pharmaceutical excipients generally refer to inactive ingredients in pharmaceutical preparations, which can improve the stability, solubility and processability of pharmaceutical preparations. Pharmaceutical excipients also affect the absorption, distribution, metabolism, and elimination (ADME) processes of co-administered drugs[1][2].
Related CatalogSignaling Pathways >>Membrane Transporter/Ion Channel >>TRP ChannelResearch Areas >>Others
References

[1]. Kurohane K, et al. Adjuvant Effect of an Alternative Plasticizer, Diisopropyl Adipate, on a Contact Hypersensitivity Mouse Model: Link with Sensory Ion Channel TRPA1 Activation. Biol Pharm Bull. 2015;38(7):1054-62.  

[2]. Elder DP, et al. Pharmaceutical excipients - quality, regulatory and biopharmaceutical considerations. Eur J Pharm Sci. 2016 May 25;87:88-99.  

Chemical & Physical Properties

Density1.0±0.1 g/cm3
Boiling Point252.6±8.0 °C at 760 mmHg
Melting Point-1 °C
Molecular FormulaC12H22O4
Molecular Weight230.30
Flash Point109.8±16.9 °C
Exact Mass230.151810
PSA52.60000
LogP2.79
Vapour Pressure0.0±0.5 mmHg at 25°C
Index of Refraction1.435
InChIKeyZDQWESQEGGJUCH-UHFFFAOYSA-N
SMILESCC(C)OC(=O)CCCCC(=O)OC(C)C

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AV1575000
CHEMICAL NAME :
Adipic acid, diisopropyl ester
CAS REGISTRY NUMBER :
6938-94-9
BEILSTEIN REFERENCE NO. :
1785346
LAST UPDATED :
199710
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C12-H22-O4
MOLECULAR WEIGHT :
230.34
WISWESSER LINE NOTATION :
1Y1&OV4VOY1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
JACTDZ Journal of the American College of Toxicology. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1-12, 1982-1993. Discontinued. Volume(issue)/page/year: 3(3),101,1984 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
640 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
MRLR** U.S. Army, Chemical Corps Medical Laboratories Research Reports. (Army Chemical Center, Edgewood Arsenal, MD) Volume(issue)/page/year: #256,1954 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - A1241 No. of Facilities: 28 (estimated) No. of Industries: 1 No. of Occupations: 3 No. of Employees: 1288 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - A1241 No. of Facilities: 423 (estimated) No. of Industries: 3 No. of Occupations: 4 No. of Employees: 4112 (estimated) No. of Female Employees: 2909 (estimated)

Safety Information

Risk PhrasesR36/37/38
Safety PhrasesS26-S36/37/39
RTECSAV1575000
HS Code2917120090

Customs

HS Code2917120090
Summary2917120090. adipic acid and its salts. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:6.5%. General tariff:30.0%

Synonyms

Hexanedioic acid, bis(1-methylethyl) ester
MFCD00026391
Diisopropyl adipate
bis(1-methylethyl) hexanedioate
Adipic acid diisopropyl ester
Adipic acid isopropyl ester
Adipic acid, diisopropyl ester
Diisopropyl hexanedioate
Isopropyl adipate
EINECS 230-072-0

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