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Home> Hot Product Listed T   > TERPINYL ACETATE
54855-81-1 structure

TERPINYL ACETATE

Iupac Name:2-methylsulfanyl-1H-quinazolin-4-one
CAS No.:54855-81-1
Molecular Weight:192.236
Molecular Formula:C4H4NAO3S2 (isomer)
Names and Identifiers
Synonyms

(+/-)-2-(4-METHYL-3-CYCLOHEXENYL)ISOPROPYL ACETATE (+/-)-ALPHA-TERPINYL ACETATE 3-CYCLOHEXENE-1-METHANOL, ALPHA, ALPHA, 4-TRIMETHYL:ACETATE ACETIC ACID TERPINYL ESTER ALPHA-TERPINYL ACETATE FEMA 3047 MENTHEN-1-YL-8-PROPIONATE TERPINYL ACETATE AP

Inchi
InChI=1S/C9H8N2OS/c1-13-9-10-7-5-3-2-4-6(7)8(12)11-9/h2-5H,1H3,(H,10,11,12)
InChkey
LHZQTWZRKDRJGT-UHFFFAOYSA-N
Canonical Smiles
CSC1=NC(=O)C2=CC=CC=C2N1
Properties
Appearance
clear liquid
Density
1.06
Boiling Point
706.5°C at 760 mmHg
Refractive Index
1.685
Safety and Handling
Safety
Mildly toxic by ingestion. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification

The Terpinyl acetate , with cas registry number of 80-26-2, has other registry numbers including 104806-93-1, 10581-37-0, 21090-64-2. Its IUPAC name is called 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate . And its systematic name is also called 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate . The superlist names about this chemical are Terpinyl acetate ; alpha-Terpineol acetate ; p-Menth-1-en-8-ol, acetate .

Physical properties of Terpinyl acetate are: (1) ACD/LogP: 3.67 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 3.67 ; (4) ACD/LogD (pH 7.4): 3.67 ; (5) ACD/BCF (pH 5.5): 362.71 ; (6) ACD/BCF (pH 7.4): 362.71 ; (7) ACD/KOC (pH 5.5): 2364.5 ; (8) ACD/KOC (pH 7.4): 2364.5 ; (9) #H bond acceptors: 2 ; (10) #H bond donors: 0 ; (11) #Freely Rotating Bonds: 3 ; (12) Index of Refraction: 1.466 ; (13) Molar Refractivity: 56.58 cm3 ; (14) Molar Volume: 203.9 cm3 ; (15) Surface Tension: 31.8 dyne/cm ; (16) Density: 0.962 g/cm3 ; (17) Flash Point: 83 °C ; (18) Enthalpy of Vaporization: 47.68 kJ/mol ; (19) Boiling Point: 239.9 °C at 760 mmHg ; (20) Vapour Pressure: 0.0392 mmHg at 25°C ; (21) Refractive index: n20/D 1.465(lit.).

Uses of Terpinyl acetate : this chemical is a synthetic perfume used for essence of lavender,bergamot and Orange. It is also used for indoor aromatizer and deodorizer and used as substitute of linalyl acetate.

When you are using this chemical, please be cautious about it as the following:
The Terpinyl acetate is mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. It is irritating to eyes and skin. So, when use it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES:O=C(OC(C)(C)C1C/C=C(\CC1)C)C;
(2) InChI:InChI=1/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3;
(3) InChIKey:IGODOXYLBBXFDW-UHFFFAOYAB

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LC50 inhalation > 1gm/m3 (1000mg/m3)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 58(10), Pg. 27, 1993.
mouse LD50 oral 4800mg/kg (4800mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 58(10), Pg. 27, 1993.
rat LD50 oral 5075mg/kg (5075mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION
SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Report

The Terpinyl acetate , with cas registry number of 80-26-2, has other registry numbers including 104806-93-1, 10581-37-0, 21090-64-2. Its IUPAC name is called 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate . And its systematic name is also called 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate . The superlist names about this chemical are Terpinyl acetate ; alpha-Terpineol acetate ; p-Menth-1-en-8-ol, acetate .

Physical properties of Terpinyl acetate are: (1) ACD/LogP: 3.67 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 3.67 ; (4) ACD/LogD (pH 7.4): 3.67 ; (5) ACD/BCF (pH 5.5): 362.71 ; (6) ACD/BCF (pH 7.4): 362.71 ; (7) ACD/KOC (pH 5.5): 2364.5 ; (8) ACD/KOC (pH 7.4): 2364.5 ; (9) #H bond acceptors: 2 ; (10) #H bond donors: 0 ; (11) #Freely Rotating Bonds: 3 ; (12) Index of Refraction: 1.466 ; (13) Molar Refractivity: 56.58 cm3 ; (14) Molar Volume: 203.9 cm3 ; (15) Surface Tension: 31.8 dyne/cm ; (16) Density: 0.962 g/cm3 ; (17) Flash Point: 83 °C ; (18) Enthalpy of Vaporization: 47.68 kJ/mol ; (19) Boiling Point: 239.9 °C at 760 mmHg ; (20) Vapour Pressure: 0.0392 mmHg at 25°C ; (21) Refractive index: n20/D 1.465(lit.).

Uses of Terpinyl acetate : this chemical is a synthetic perfume used for essence of lavender,bergamot and Orange. It is also used for indoor aromatizer and deodorizer and used as substitute of linalyl acetate.

When you are using this chemical, please be cautious about it as the following:
The Terpinyl acetate is mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. It is irritating to eyes and skin. So, when use it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES:O=C(OC(C)(C)C1C/C=C(\CC1)C)C;
(2) InChI:InChI=1/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3;
(3) InChIKey:IGODOXYLBBXFDW-UHFFFAOYAB

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LC50 inhalation > 1gm/m3 (1000mg/m3)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 58(10), Pg. 27, 1993.
mouse LD50 oral 4800mg/kg (4800mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 58(10), Pg. 27, 1993.
rat LD50 oral 5075mg/kg (5075mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION
SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Computational chemical data
  • Molecular Weight:192.236g/mol
  • Molecular Formula:C4H4NAO3S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:192.036
  • Monoisotopic Mass:192.036
  • Complexity:252
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:66.8A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzIABAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgQQAAAADAiBmACzwILAAAio AiVSdACCEAFlAgAJiAEAZMgIIDrA3ZGEIYhgkABIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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