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(E)-3,4,5,6,6-pentamethylhept-3-en-2-one

CAS 81786-74-5C12H22OMW 182.30

(E)-3,4,5,6,6-pentamethylhept-3-en-2-one (CAS 81786-74-5) — formula C12H22O, molecular weight 182.30; category organic chemicals.

Product Overview

CAS Number81786-74-5
Molecular FormulaC12H22O
Molecular Weight182.30
LogP3.7
ApplicationsUse Classification: Fragrance Ingredients, Industry Uses: Fragrance, Consumer Uses: Fragrance, Household Products: Information on 35 consumer products that contain Pentamethylheptenone in the following categories is provided:, • Auto Products, • Inside the Home, • Personal Care, IFRA Fragrance Standards: 3, 4, 5, 6, 6-Pentamethylhept-3-en-2-one, 3, 2-Heptanone, 6-tetramethyl-4-methylene-, 6-Tetramethyl-4-methyleneheptan-2-one, 6-Tetramethyl-4-methylideneheptan-2-one, (Z)-3, 3-Hepten-2-one, 6-pentamethyl-, (Z)-, (E)-3, (E)-, Acetyl Diisoamylene (commercial name), Koavone (commercial name), IFRA_STD_232.pdf, 51, IFRA 51st Amendment - Guidance for the use of IFRA Standards, Restriction: This material should be used only in the limited quantity as stated in the Standard, DERMAL SENSITIZATION AND SYSTEMIC TOXICITY, Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards., Restriction Limits in the Finished Product (%): 0.0095 [Products applied to the lips], 0.10 [Products applied to the axillae], 0.019 [Products applied to the face, body using fingertips], 1.9 [Products related to fine fragrances], 0.26 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)], 0.029 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)], 0.0095 [Products applied to the hands using the hands (palms), primarily leave-on (Hand cream)], 0.0032 [Products applied to babies using the hands (palms), primarily leave-on (Baby cream, oil, talc)], 0.0095 [Products with oral and lip exposure], 0.086 [Rinse-off products applied to the hair with some hand contact], 0.086 [Leave-on products applied to the hair with some hand contact], 0.0032 [Products with significant anogenital exposure (tampon)], 0.39 [Products with body and hand exposure, primarily rinse off], 0.39 [Household care products with mostly hand contact (excluding aerosol, spray products)], 2.6 [Household care products with mostly hand contact (household aerosol, 0.0032 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure], 0.0032 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure], No restriction [Other air care products not intended for direct skin contact, minimal or insignificant transfer to skin], U.S. Production: 2023: 1, 207, 268 lb, 2022: 1, 459, 250 lb, 2021: 1, 886, 302 lb, 2020: 1, 980, 505 lb, General Manufacturing Information: Soap, Cleaning Compound, and Toilet Preparation Manufacturing
CategoryOrganic Chemicals

Applications

Documented applications: Use Classification: Fragrance Ingredients, Industry Uses: Fragrance, Consumer Uses: Fragrance, Household Products: Information on 35 consumer products that contain Pentamethylheptenone in the following categories is provided:, • Auto Products, • Inside the Home, • Personal Care, IFRA Fragrance Standards: 3, 4, 5, 6, 6-Pentamethylhept-3-en-2-one, 3, 2-Heptanone, 6-tetramethyl-4-methylene-, 6-Tetramethyl-4-methyleneheptan-2-one, 6-Tetramethyl-4-methylideneheptan-2-one, (Z)-3, 3-Hepten-2-one, 6-pentamethyl-, (Z)-, (E)-3, (E)-, Acetyl Diisoamylene (commercial name), Koavone (commercial name), IFRA_STD_232.pdf, 51, IFRA 51st Amendment - Guidance for the use of IFRA Standards, Restriction: This material should be used only in the limited quantity as stated in the Standard, DERMAL SENSITIZATION AND SYSTEMIC TOXICITY, Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards., Restriction Limits in the Finished Product (%): 0.0095 [Products applied to the lips], 0.10 [Products applied to the axillae], 0.019 [Products applied to the face, body using fingertips], 1.9 [Products related to fine fragrances], 0.26 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)], 0.029 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)], 0.0095 [Products applied to the hands using the hands (palms), primarily leave-on (Hand cream)], 0.0032 [Products applied to babies using the hands (palms), primarily leave-on (Baby cream, oil, talc)], 0.0095 [Products with oral and lip exposure], 0.086 [Rinse-off products applied to the hair with some hand contact], 0.086 [Leave-on products applied to the hair with some hand contact], 0.0032 [Products with significant anogenital exposure (tampon)], 0.39 [Products with body and hand exposure, primarily rinse off], 0.39 [Household care products with mostly hand contact (excluding aerosol, spray products)], 2.6 [Household care products with mostly hand contact (household aerosol, 0.0032 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure], 0.0032 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure], No restriction [Other air care products not intended for direct skin contact, minimal or insignificant transfer to skin], U.S. Production: 2023: 1, 207, 268 lb, 2022: 1, 459, 250 lb, 2021: 1, 886, 302 lb, 2020: 1, 980, 505 lb, General Manufacturing Information: Soap, Cleaning Compound, and Toilet Preparation Manufacturing.

Technical Profile

What this product is

(E)-3,4,5,6,6-pentamethylhept-3-en-2-one is a carbon-based organic compound with CAS registry number 81786-74-5 and molecular formula C12H22O (molecular weight 182.30), belonging to the organic chemicals segment of chemical raw materials.

Identification

CAS number: 81786-74-5

Its molecular formula C12H22O comprises 12 C, 22 H, 1 O atoms.

Also known as: (E)-3,4,5,6,6-pentamethylhept-3-en-2-one · (E)-3,4,5,6,6-五甲基-3-庚烯-2-酮

Category: organic chemicals

Frequently Asked Questions

What is the CAS number of (E)-3,4,5,6,6-pentamethylhept-3-en-2-one?

The CAS registry number of (E)-3,4,5,6,6-pentamethylhept-3-en-2-one is 81786-74-5.

What is the molecular formula and molecular weight of (E)-3,4,5,6,6-pentamethylhept-3-en-2-one?

Molecular formula C12H22O, molecular weight 182.30.

What other names is (E)-3,4,5,6,6-pentamethylhept-3-en-2-one known by?

It is also registered under: (E)-3,4,5,6,6-pentamethylhept-3-en-2-one, (E)-3,4,5,6,6-五甲基-3-庚烯-2-酮.

What are the documented applications of (E)-3,4,5,6,6-pentamethylhept-3-en-2-one?

Recorded applications: Use Classification: Fragrance Ingredients, Industry Uses: Fragrance, Consumer Uses: Fragrance, Household Products: Information on 35 consumer products that contain Pentamethylheptenone in the following categories is provided:, • Auto Products, • Inside the Home, • Personal Care, IFRA Fragrance Standards: 3, 4, 5, 6, 6-Pentamethylhept-3-en-2-one, 3, 2-Heptanone, 6-tetramethyl-4-methylene-, 6-Tetramethyl-4-methyleneheptan-2-one, 6-Tetramethyl-4-methylideneheptan-2-one, (Z)-3, 3-Hepten-2-one, 6-pentamethyl-, (Z)-, (E)-3, (E)-, Acetyl Diisoamylene (commercial name), Koavone (commercial name), IFRA_STD_232.pdf, 51, IFRA 51st Amendment - Guidance for the use of IFRA Standards, Restriction: This material should be used only in the limited quantity as stated in the Standard, DERMAL SENSITIZATION AND SYSTEMIC TOXICITY, Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards., Restriction Limits in the Finished Product (%): 0.0095 [Products applied to the lips], 0.10 [Products applied to the axillae], 0.019 [Products applied to the face, body using fingertips], 1.9 [Products related to fine fragrances], 0.26 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)], 0.029 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)], 0.0095 [Products applied to the hands using the hands (palms), primarily leave-on (Hand cream)], 0.0032 [Products applied to babies using the hands (palms), primarily leave-on (Baby cream, oil, talc)], 0.0095 [Products with oral and lip exposure], 0.086 [Rinse-off products applied to the hair with some hand contact], 0.086 [Leave-on products applied to the hair with some hand contact], 0.0032 [Products with significant anogenital exposure (tampon)], 0.39 [Products with body and hand exposure, primarily rinse off], 0.39 [Household care products with mostly hand contact (excluding aerosol, spray products)], 2.6 [Household care products with mostly hand contact (household aerosol, 0.0032 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure], 0.0032 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure], No restriction [Other air care products not intended for direct skin contact, minimal or insignificant transfer to skin], U.S. Production: 2023: 1, 207, 268 lb, 2022: 1, 459, 250 lb, 2021: 1, 886, 302 lb, 2020: 1, 980, 505 lb, General Manufacturing Information: Soap, Cleaning Compound, and Toilet Preparation Manufacturing.

Which category does (E)-3,4,5,6,6-pentamethylhept-3-en-2-one belong to?

Category: Organic Chemicals.

PubChem Public Data

Independent reference data for (E)-3,4,5,6,6-pentamethylhept-3-en-2-one (CAS 81786-74-5), compiled from public chemistry databases.

Registry identifiers across databases

CAS 号81786-74-5
PubChem CID6365813
分子式C12H22O
IUPAC 名称(E)-3,4,5,6,6-pentamethylhept-3-en-2-one
UNII(FDA)794M63V15G

Computed descriptors

Molecular Weight182.30
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass182.167065321
Monoisotopic Mass182.167065321
Topological Polar Surface Area17.1
Heavy Atom Count13

Synonyms and trade names

(E)-3,4,5,6,6-Pentamethylhept-3-en-2-one; 81786-74-5; Pentamethylheptenone, (3E)-; 794M63V15G; 3-Hepten-2-one, 3,4,5,6,6-pentamethyl-, (E)-; DTXSID3052563; RefChem:1050204; DTXCID0031136; (3E)-3,4,5,6,6-Pentamethyl-3-hepten-2-one; 279-823-4; UNII-794M63V15G; EINECS 279-823-4; 3-Hepten-2-one, 3,4,5,6,6-pentamethyl-, (3E)-; pentamethylheptenone; 3-Hepten-2-one, 3,4,5,6,6-pentamethyl-; UNII-2LWQ06RVCD

GHS hazard classification

已通报的危害声明H317 (38%), H411 (49.3%), H412 (50.7%)

What the public record says

(E)-3,4,5,6,6-五甲基-3-庚烯-2-酮 · CAS 81786-74-5 · C12H22O. UNII 794M63V15G.

Source: PubChem / Wikidata; the batch COA governs where values differ.

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