基本情報
- CAS
17369-59-4- 標準SMILES
CCC=C1OC(=O)c2ccccc21- InChIKey
NGSZDVVHIGAMOJ-UHFFFAOYSA-N- 分子式
- C11H10O2
- 平均分子量
- 174.2 g/mol
- 単同位体質量
- 174.06807956
概要
3-propylidene phthalide is a clear yellow liquid. (NTP, 1992)
名称と識別子
- 優先名称
- Propylidenephthalide
- IUPAC
- 3-propylidene-2-benzofuran-1-one
- 現地名
- 3-プロピリデン-1,3-ジヒドロイソベンゾフラン-1-オン
- 英語名
- FEMA 2952
- 分子式
- C11H10O2
- 分子量
- 174.2
名称と別名
3-PROPYLIDENEPHTHALIDE17369-59-4Propylidene phthalideDTXSID7025972PropylidenephthalideFEMA No. 2952WHD8YJ226PDTXCID70810032RefChem:930068241-402-81(3H)-Isobenzofuranone, 3-propylidene-Phthalide, 3-propylidene-
名称をさらに表示
3-プロピリデンフタリド3-プロピリデンイソベンゾフラン-1(3H)-オン3-プロピリデン-1(3H)-イソベンゾフラノン3-プロピリデン-1,3-ジヒドロイソベンゾフラン-1-オン3-プロピリデンフタライドN-プロピリデンフタリドCELERIAXFEMA 2952PROPLIDENE PTHALIDEPROPYLIDINEPHTHALIDEN-PROPYLIDENEPHTHALIDEphthalide,3-propylidene3-N-PROPYLIDENEPHTHALIDE3-Propylidenephthalimide
MFCD000518133-propylidene-1,3-dihydro-2-benzofuran-1-one3-propylideneisobenzofuran-1-oneButylphthalide Impurity 233-propylidene-2-benzofuran-1-one(3Z)-3-propylidene-1,3-dihydro-2-benzofuran-1-oneSCHEMBL317445SCHEMBL11045364
データベース識別子
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 242
実験および物理化学的性質
CosmeticsCosmetics ingredient -> Fragrance
FragrancesFragrance Ingredient (3-Propylidenephthalide) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.135 at 74.7 °F (NTP, 1992) - Denser than water; will sink
1.127-1.132
Flavoring AgentsEU Flavoring substances
Solubility
less than 0.1 mg/mL at 64 °F (NTP, 1992)
Insoluble in water; soluble in oils
soluble (in ethanol)
Flash Pointgreater than 200 °F (NTP, 1992)
Boiling Point
343 to 347 °F at 15 mmHg (NTP, 1992)
169-171 °C (13 mm Hg)
Refractive Index1.557-1.562
Physical Description
3-propylidene phthalide is a clear yellow liquid. (NTP, 1992)
colourless, slightly viscous liquid; warm, spicy-herbaceous aroma
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1646 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 1(3H)-Isobenzofuranone, 3-propylidene-
Hazard Traits - Fragrance Allergen
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1(3H)-Isobenzofuranone, 3-propylidene-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1(3H)-Isobenzofuranone, 3-propylidene-: Environment tier I assessment
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: This chemical can cause irritation of the skin and eyes. When heated to decomposition it emits acrid smoke and fumes. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity ProfileA ketone and an ether derivative.
Air and Water ReactionsMay be sensitive to prolonged exposure to air and moisture (NTP, 1992). Insoluble in water.
Hazard Classes and Categories
化学と産業
用途と製造
IFRA Fragrance Standards
3-Propylidenephthalide
3-Propylidenephthalide; 1(3H)-Isobenzofuranone, 3-propylidene-; 3-Propylidene-2-benzofuran-1(3H)-one; Propylidene phthalide
IFRA_STD_076.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
Household ProductsCosmetics product ingredient: 3-Propylidene-1(3H)-isobenzofuranone (3-Propylidenephthalide)
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1(3H)-Isobenzofuranone, 3-propylidene-: ACTIVE
Restriction Limits in the Finished Product (%)
0.072 [Products applied to the lips]
0.022 [Products applied to the axillae]
0.43 [Products applied to the face/body using fingertips]
0,40 [Products related to fine fragrances]
0,10 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0,10 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
応用分野
天然物の起源Reported found in lovage root
使用3-Propylidenephthalide is used in Celery Essential Oil and preparation method thereof.
一般的な説明Clear yellow liquid.
調製方法
製造方法By condensing phthalic anhydride and butyric anhydride at 175°C in the presence of sodium butyrate.
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